1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]urea

C15H20N6OS — CID 91651445

IUPAC1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]urea
SMILESCc1nc(CC(C)C)c(NC(=O)Nc2ccn(CCC#N)n2)s1
InChIInChI=1S/C15H20N6OS/c1-10(2)9-12-14(23-11(3)17-12)19-15(22)18-13-5-8-21(20-13)7-4-6-16/h5,8,10H,4,7,9H2,1-3H3,(H2,18,19,20,22)
InChIKeyIPHOYZUKHZEVQW-UHFFFAOYSA-N
MW332.43 g/mol
LogP3.40
Rot. Bonds6

About 1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]urea

1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]urea (PubChem CID 91651445) has the molecular formula C15H20N6OS and a molecular weight of 332.43 g/mol. Its IUPAC name is 1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]urea.

Molecular Properties

Compound Name1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]urea
PubChem CID91651445
Molecular FormulaC15H20N6OS
Molecular Weight332.43 g/mol
Exact Mass332.14
IUPAC Name1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]urea
SMILESCc1nc(CC(C)C)c(NC(=O)Nc2ccn(CCC#N)n2)s1
InChIInChI=1S/C15H20N6OS/c1-10(2)9-12-14(23-11(3)17-12)19-15(22)18-13-5-8-21(20-13)7-4-6-16/h5,8,10H,4,7,9H2,1-3H3,(H2,18,19,20,22)
InChIKeyIPHOYZUKHZEVQW-UHFFFAOYSA-N
XLogP3.40
TPSA95.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]urea?
The IUPAC name of 1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]urea (CID 91651445) is 1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]urea.
What is the SMILES notation for 1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]urea?
The canonical SMILES for 1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]urea is Cc1nc(CC(C)C)c(NC(=O)Nc2ccn(CCC#N)n2)s1.
What is the InChIKey of 1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]urea?
The InChIKey is IPHOYZUKHZEVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6OS/c1-10(2)9-12-14(23-11(3)17-12)19-15(22)18-13-5-8-21(20-13)7-4-6-16/h5,8,10H,4,7,9H2,1-3H3,(H2,18,19,20,22).
What are the key properties of 1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]urea?
1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]urea has a molecular weight of 332.43 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]urea is sourced from PubChem (CID 91651445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).