1-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-methyl-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea

C19H23ClN6S — CID 19462434

IUPAC1-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-methyl-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
SMILESCCn1ncc(Cl)c1CN(C)C(=S)Nc1ccn(Cc2ccccc2C)n1
InChIInChI=1S/C19H23ClN6S/c1-4-26-17(16(20)11-21-26)13-24(3)19(27)22-18-9-10-25(23-18)12-15-8-6-5-7-14(15)2/h5-11H,4,12-13H2,1-3H3,(H,22,23,27)
InChIKeyJUXFKBCAYJMSCV-UHFFFAOYSA-N
MW402.96 g/mol
LogP3.94
Rot. Bonds6

About 1-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-methyl-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea

1-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-methyl-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea (PubChem CID 19462434) has the molecular formula C19H23ClN6S and a molecular weight of 402.96 g/mol. Its IUPAC name is 1-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-methyl-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea.

Molecular Properties

Compound Name1-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-methyl-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
PubChem CID19462434
Molecular FormulaC19H23ClN6S
Molecular Weight402.96 g/mol
Exact Mass402.14
IUPAC Name1-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-methyl-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
SMILESCCn1ncc(Cl)c1CN(C)C(=S)Nc1ccn(Cc2ccccc2C)n1
InChIInChI=1S/C19H23ClN6S/c1-4-26-17(16(20)11-21-26)13-24(3)19(27)22-18-9-10-25(23-18)12-15-8-6-5-7-14(15)2/h5-11H,4,12-13H2,1-3H3,(H,22,23,27)
InChIKeyJUXFKBCAYJMSCV-UHFFFAOYSA-N
XLogP3.94
TPSA50.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.96
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(1-ethyl-5-methylpyrazol-4-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19344538
(E)-3-(1-ethyl-5-methylpyrazol-4-yl)-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]prop-2-enamide
CID 19284952
1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19405444
1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19571960
1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19395033
1-(2-methylphenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 17382761
1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19395136
1-(5-chloro-2-methylphenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 17374794
1-(1-benzylpyrazol-4-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19395055
1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19405511
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19395047
2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]acetamide
CID 19517389

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-methyl-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea?
The IUPAC name of 1-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-methyl-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea (CID 19462434) is 1-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-methyl-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea.
What is the SMILES notation for 1-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-methyl-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea?
The canonical SMILES for 1-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-methyl-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea is CCn1ncc(Cl)c1CN(C)C(=S)Nc1ccn(Cc2ccccc2C)n1.
What is the InChIKey of 1-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-methyl-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea?
The InChIKey is JUXFKBCAYJMSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN6S/c1-4-26-17(16(20)11-21-26)13-24(3)19(27)22-18-9-10-25(23-18)12-15-8-6-5-7-14(15)2/h5-11H,4,12-13H2,1-3H3,(H,22,23,27).
What are the key properties of 1-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-methyl-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea?
1-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-methyl-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea has a molecular weight of 402.96 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-methyl-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea is sourced from PubChem (CID 19462434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).