1-chloro-4-ethylbenzene;4-(5-chloro-1-methylpyrazol-4-yl)-2-methyl-1,3-thiazole;bis(2-chloro-3-methylpyridine);4-chloro-1,3,5-trimethylpyrazole;deuterium monohydride;2,4-dichloro-1-methylbenzene;4-(2,6-difluorophenyl)-2-methyl-1,3-thiazole;2,4-dimethyl-5-(1-methylpyrazol-3-yl)-1,3-thiazole;3-(furan-2-yl)-1-methylpyrazole;2-methyl-4-pyrazin-2-yl-1,3-thiazole;2-methylthiophene — IUPAC name, SMILES, InChIKey & properties

Name: 1-chloro-4-ethylbenzene;4-(5-chloro-1-methylpyrazol-4-yl)-2-methyl-1,3-thiazole;bis(2-chloro-3-methylpyridine);4-chloro-1,3,5-trimethylpyrazole;deuterium monohydride;2,4-dichloro-1-methylbenzene;4-(2,6-difluorophenyl)-2-methyl-1,3-thiazole;2,4-dimethyl-5-(1-methylpyrazol-3-yl)-1,3-thiazole;3-(furan-2-yl)-1-methylpyrazole;2-methyl-4-pyrazin-2-yl-1,3-thiazole;2-methylthiophene — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 1-chloro-4-ethylbenzene;4-(5-chloro-1-methylpyrazol-4-yl)-2-methyl-1,3-thiazole;bis(2-chloro-3-methylpyridine);4-chloro-1,3,5-trimethylpyrazole;deuterium monohydride;2,4-dichloro-1-methylbenzene;4-(2,6-difluorophenyl)-2-methyl-1,3-thiazole;2,4-dimethyl-5-(1-methylpyrazol-3-yl)-1,3-thiazole;3-(furan-2-yl)-1-methylpyrazole;2-methyl-4-pyrazin-2-yl-1,3-thiazole;2-methylthiophene

1-chloro-4-ethylbenzene;4-(5-chloro-1-methylpyrazol-4-yl)-2-methyl-1,3-thiazole;bis(2-chloro-3-methylpyridine);4-chloro-1,3,5-trimethylpyrazole;deuterium monohydride;2,4-dichloro-1-methylbenzene;4-(2,6-difluorophenyl)-2-methyl-1,3-thiazole;2,4-dimethyl-5-(1-methylpyrazol-3-yl)-1,3-thiazole;3-(furan-2-yl)-1-methylpyrazole;2-methyl-4-pyrazin-2-yl-1,3-thiazole;2-methylthiophene (PubChem CID 159997067) has the molecular formula C81H85Cl7F2N16OS5 and a molecular weight of 1746.19 g/mol. Its IUPAC name is 1-chloro-4-ethylbenzene;4-(5-chloro-1-methylpyrazol-4-yl)-2-methyl-1,3-thiazole;bis(2-chloro-3-methylpyridine);4-chloro-1,3,5-trimethylpyrazole;deuterium monohydride;2,4-dichloro-1-methylbenzene;4-(2,6-difluorophenyl)-2-methyl-1,3-thiazole;2,4-dimethyl-5-(1-methylpyrazol-3-yl)-1,3-thiazole;3-(furan-2-yl)-1-methylpyrazole;2-methyl-4-pyrazin-2-yl-1,3-thiazole;2-methylthiophene.

Molecular Properties

Compound Name	1-chloro-4-ethylbenzene;4-(5-chloro-1-methylpyrazol-4-yl)-2-methyl-1,3-thiazole;bis(2-chloro-3-methylpyridine);4-chloro-1,3,5-trimethylpyrazole;deuterium monohydride;2,4-dichloro-1-methylbenzene;4-(2,6-difluorophenyl)-2-methyl-1,3-thiazole;2,4-dimethyl-5-(1-methylpyrazol-3-yl)-1,3-thiazole;3-(furan-2-yl)-1-methylpyrazole;2-methyl-4-pyrazin-2-yl-1,3-thiazole;2-methylthiophene
PubChem CID	159997067
Molecular Formula	C81H85Cl7F2N16OS5
Molecular Weight	1746.19 g/mol
Exact Mass	1741.35
IUPAC Name	1-chloro-4-ethylbenzene;4-(5-chloro-1-methylpyrazol-4-yl)-2-methyl-1,3-thiazole;bis(2-chloro-3-methylpyridine);4-chloro-1,3,5-trimethylpyrazole;deuterium monohydride;2,4-dichloro-1-methylbenzene;4-(2,6-difluorophenyl)-2-methyl-1,3-thiazole;2,4-dimethyl-5-(1-methylpyrazol-3-yl)-1,3-thiazole;3-(furan-2-yl)-1-methylpyrazole;2-methyl-4-pyrazin-2-yl-1,3-thiazole;2-methylthiophene
SMILES	CCc1ccc(Cl)cc1.Cc1ccc(Cl)cc1Cl.Cc1cccnc1Cl.Cc1cccnc1Cl.Cc1cccs1.Cc1nc(-c2c(F)cccc2F)cs1.Cc1nc(-c2cnccn2)cs1.Cc1nc(-c2cnn(C)c2Cl)cs1.Cc1nc(C)c(-c2ccn(C)n2)s1.Cc1nn(C)c(C)c1Cl.Cn1ccc(-c2ccco2)n1.[H][2H]
InChI	InChI=1S/C10H7F2NS.C9H11N3S.C8H8ClN3S.C8H9Cl.C8H7N3S.C8H8N2O.C7H6Cl2.C6H9ClN2.2C6H6ClN.C5H6S.H2/c1-6-13-9(5-14-6)10-7(11)3-2-4-8(10)12;1-6-9(13-7(2)10-6)8-4-5-12(3)11-8;1-5-11-7(4-13-5)6-3-10-12(2)8(6)9;1-2-7-3-5-8(9)6-4-7;1-6-11-8(5-12-6)7-4-9-2-3-10-7;1-10-5-4-7(9-10)8-3-2-6-11-8;1-5-2-3-6(8)4-7(5)9;1-4-6(7)5(2)9(3)8-4;21-5-3-2-4-8-6(5)7;1-5-3-2-4-6-5;/h2-5H,1H3;4-5H,1-3H3;3-4H,1-2H3;3-6H,2H2,1H3;2-5H,1H3;2-6H,1H3;2-4H,1H3;1-3H3;22-4H,1H3;2-4H,1H3;1H/i;;;;;;;;;;;1+1
InChIKey	YPMLFOYXOSLYEA-KBXBZICCSA-N
XLogP	25.94
TPSA	187.54 Å²
H-Bond Donors
H-Bond Acceptors	22
Rotatable Bonds	6
Heavy Atoms	112
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1746.19
LogP ≤ 5	25.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-chloro-4-ethylbenzene;4-(5-chloro-1-methylpyrazol-4-yl)-2-methyl-1,3-thiazole;bis(2-chloro-3-methylpyridine);4-chloro-1,3,5-trimethylpyrazole;deuterium monohydride;2,4-dichloro-1-methylbenzene;4-(2,6-difluorophenyl)-2-methyl-1,3-thiazole;2,4-dimethyl-5-(1-methylpyrazol-3-yl)-1,3-thiazole;3-(furan-2-yl)-1-methylpyrazole;2-methyl-4-pyrazin-2-yl-1,3-thiazole;2-methylthiophene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-ethylbenzene;4-(5-chloro-1-methylpyrazol-4-yl)-2-methyl-1,3-thiazole;bis(2-chloro-3-methylpyridine);4-chloro-1,3,5-trimethylpyrazole;deuterium monohydride;2,4-dichloro-1-methylbenzene;4-(2,6-difluorophenyl)-2-methyl-1,3-thiazole;2,4-dimethyl-5-(1-methylpyrazol-3-yl)-1,3-thiazole;3-(furan-2-yl)-1-methylpyrazole;2-methyl-4-pyrazin-2-yl-1,3-thiazole;2-methylthiophene?

The IUPAC name of 1-chloro-4-ethylbenzene;4-(5-chloro-1-methylpyrazol-4-yl)-2-methyl-1,3-thiazole;bis(2-chloro-3-methylpyridine);4-chloro-1,3,5-trimethylpyrazole;deuterium monohydride;2,4-dichloro-1-methylbenzene;4-(2,6-difluorophenyl)-2-methyl-1,3-thiazole;2,4-dimethyl-5-(1-methylpyrazol-3-yl)-1,3-thiazole;3-(furan-2-yl)-1-methylpyrazole;2-methyl-4-pyrazin-2-yl-1,3-thiazole;2-methylthiophene (CID 159997067) is 1-chloro-4-ethylbenzene;4-(5-chloro-1-methylpyrazol-4-yl)-2-methyl-1,3-thiazole;bis(2-chloro-3-methylpyridine);4-chloro-1,3,5-trimethylpyrazole;deuterium monohydride;2,4-dichloro-1-methylbenzene;4-(2,6-difluorophenyl)-2-methyl-1,3-thiazole;2,4-dimethyl-5-(1-methylpyrazol-3-yl)-1,3-thiazole;3-(furan-2-yl)-1-methylpyrazole;2-methyl-4-pyrazin-2-yl-1,3-thiazole;2-methylthiophene.

What is the SMILES notation for 1-chloro-4-ethylbenzene;4-(5-chloro-1-methylpyrazol-4-yl)-2-methyl-1,3-thiazole;bis(2-chloro-3-methylpyridine);4-chloro-1,3,5-trimethylpyrazole;deuterium monohydride;2,4-dichloro-1-methylbenzene;4-(2,6-difluorophenyl)-2-methyl-1,3-thiazole;2,4-dimethyl-5-(1-methylpyrazol-3-yl)-1,3-thiazole;3-(furan-2-yl)-1-methylpyrazole;2-methyl-4-pyrazin-2-yl-1,3-thiazole;2-methylthiophene?

The canonical SMILES for 1-chloro-4-ethylbenzene;4-(5-chloro-1-methylpyrazol-4-yl)-2-methyl-1,3-thiazole;bis(2-chloro-3-methylpyridine);4-chloro-1,3,5-trimethylpyrazole;deuterium monohydride;2,4-dichloro-1-methylbenzene;4-(2,6-difluorophenyl)-2-methyl-1,3-thiazole;2,4-dimethyl-5-(1-methylpyrazol-3-yl)-1,3-thiazole;3-(furan-2-yl)-1-methylpyrazole;2-methyl-4-pyrazin-2-yl-1,3-thiazole;2-methylthiophene is CCc1ccc(Cl)cc1.Cc1ccc(Cl)cc1Cl.Cc1cccnc1Cl.Cc1cccnc1Cl.Cc1cccs1.Cc1nc(-c2c(F)cccc2F)cs1.Cc1nc(-c2cnccn2)cs1.Cc1nc(-c2cnn(C)c2Cl)cs1.Cc1nc(C)c(-c2ccn(C)n2)s1.Cc1nn(C)c(C)c1Cl.Cn1ccc(-c2ccco2)n1.[H][2H].

What is the InChIKey of 1-chloro-4-ethylbenzene;4-(5-chloro-1-methylpyrazol-4-yl)-2-methyl-1,3-thiazole;bis(2-chloro-3-methylpyridine);4-chloro-1,3,5-trimethylpyrazole;deuterium monohydride;2,4-dichloro-1-methylbenzene;4-(2,6-difluorophenyl)-2-methyl-1,3-thiazole;2,4-dimethyl-5-(1-methylpyrazol-3-yl)-1,3-thiazole;3-(furan-2-yl)-1-methylpyrazole;2-methyl-4-pyrazin-2-yl-1,3-thiazole;2-methylthiophene?

The InChIKey is YPMLFOYXOSLYEA-KBXBZICCSA-N. The full InChI is InChI=1S/C10H7F2NS.C9H11N3S.C8H8ClN3S.C8H9Cl.C8H7N3S.C8H8N2O.C7H6Cl2.C6H9ClN2.2C6H6ClN.C5H6S.H2/c1-6-13-9(5-14-6)10-7(11)3-2-4-8(10)12;1-6-9(13-7(2)10-6)8-4-5-12(3)11-8;1-5-11-7(4-13-5)6-3-10-12(2)8(6)9;1-2-7-3-5-8(9)6-4-7;1-6-11-8(5-12-6)7-4-9-2-3-10-7;1-10-5-4-7(9-10)8-3-2-6-11-8;1-5-2-3-6(8)4-7(5)9;1-4-6(7)5(2)9(3)8-4;2*1-5-3-2-4-8-6(5)7;1-5-3-2-4-6-5;/h2-5H,1H3;4-5H,1-3H3;3-4H,1-2H3;3-6H,2H2,1H3;2-5H,1H3;2-6H,1H3;2-4H,1H3;1-3H3;2*2-4H,1H3;2-4H,1H3;1H/i;;;;;;;;;;;1+1.

What are the key properties of 1-chloro-4-ethylbenzene;4-(5-chloro-1-methylpyrazol-4-yl)-2-methyl-1,3-thiazole;bis(2-chloro-3-methylpyridine);4-chloro-1,3,5-trimethylpyrazole;deuterium monohydride;2,4-dichloro-1-methylbenzene;4-(2,6-difluorophenyl)-2-methyl-1,3-thiazole;2,4-dimethyl-5-(1-methylpyrazol-3-yl)-1,3-thiazole;3-(furan-2-yl)-1-methylpyrazole;2-methyl-4-pyrazin-2-yl-1,3-thiazole;2-methylthiophene?

Where does this data come from?

All data for 1-chloro-4-ethylbenzene;4-(5-chloro-1-methylpyrazol-4-yl)-2-methyl-1,3-thiazole;bis(2-chloro-3-methylpyridine);4-chloro-1,3,5-trimethylpyrazole;deuterium monohydride;2,4-dichloro-1-methylbenzene;4-(2,6-difluorophenyl)-2-methyl-1,3-thiazole;2,4-dimethyl-5-(1-methylpyrazol-3-yl)-1,3-thiazole;3-(furan-2-yl)-1-methylpyrazole;2-methyl-4-pyrazin-2-yl-1,3-thiazole;2-methylthiophene is sourced from PubChem (CID 159997067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).