1-(3-chloro-4-methylphenyl)-3,5-bis(1,3-dimethylpyrazol-4-yl)-4-methylpyrazole

C21H23ClN6 — CID 19588232

IUPAC1-(3-chloro-4-methylphenyl)-3,5-bis(1,3-dimethylpyrazol-4-yl)-4-methylpyrazole
SMILESCc1ccc(-n2nc(-c3cn(C)nc3C)c(C)c2-c2cn(C)nc2C)cc1Cl
InChIInChI=1S/C21H23ClN6/c1-12-7-8-16(9-19(12)22)28-21(18-11-27(6)24-15(18)4)13(2)20(25-28)17-10-26(5)23-14(17)3/h7-11H,1-6H3
InChIKeyKXVDLUDSGDNIOF-UHFFFAOYSA-N
MW394.91 g/mol
LogP4.56
Rot. Bonds3

About 1-(3-chloro-4-methylphenyl)-3,5-bis(1,3-dimethylpyrazol-4-yl)-4-methylpyrazole

1-(3-chloro-4-methylphenyl)-3,5-bis(1,3-dimethylpyrazol-4-yl)-4-methylpyrazole (PubChem CID 19588232) has the molecular formula C21H23ClN6 and a molecular weight of 394.91 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3,5-bis(1,3-dimethylpyrazol-4-yl)-4-methylpyrazole.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3,5-bis(1,3-dimethylpyrazol-4-yl)-4-methylpyrazole
PubChem CID19588232
Molecular FormulaC21H23ClN6
Molecular Weight394.91 g/mol
Exact Mass394.17
IUPAC Name1-(3-chloro-4-methylphenyl)-3,5-bis(1,3-dimethylpyrazol-4-yl)-4-methylpyrazole
SMILESCc1ccc(-n2nc(-c3cn(C)nc3C)c(C)c2-c2cn(C)nc2C)cc1Cl
InChIInChI=1S/C21H23ClN6/c1-12-7-8-16(9-19(12)22)28-21(18-11-27(6)24-15(18)4)13(2)20(25-28)17-10-26(5)23-14(17)3/h7-11H,1-6H3
InChIKeyKXVDLUDSGDNIOF-UHFFFAOYSA-N
XLogP4.56
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.91
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3,5-bis(1,3-dimethylpyrazol-4-yl)-4-methylpyrazole?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3,5-bis(1,3-dimethylpyrazol-4-yl)-4-methylpyrazole (CID 19588232) is 1-(3-chloro-4-methylphenyl)-3,5-bis(1,3-dimethylpyrazol-4-yl)-4-methylpyrazole.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3,5-bis(1,3-dimethylpyrazol-4-yl)-4-methylpyrazole?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3,5-bis(1,3-dimethylpyrazol-4-yl)-4-methylpyrazole is Cc1ccc(-n2nc(-c3cn(C)nc3C)c(C)c2-c2cn(C)nc2C)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3,5-bis(1,3-dimethylpyrazol-4-yl)-4-methylpyrazole?
The InChIKey is KXVDLUDSGDNIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6/c1-12-7-8-16(9-19(12)22)28-21(18-11-27(6)24-15(18)4)13(2)20(25-28)17-10-26(5)23-14(17)3/h7-11H,1-6H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)-3,5-bis(1,3-dimethylpyrazol-4-yl)-4-methylpyrazole?
1-(3-chloro-4-methylphenyl)-3,5-bis(1,3-dimethylpyrazol-4-yl)-4-methylpyrazole has a molecular weight of 394.91 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3,5-bis(1,3-dimethylpyrazol-4-yl)-4-methylpyrazole is sourced from PubChem (CID 19588232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).