N-cyclopropyl-1-ethyl-N-[(4-methylsulfanylphenyl)methyl]pyrazole-3-carboxamide

C17H21N3OS — CID 50979828

IUPACN-cyclopropyl-1-ethyl-N-[(4-methylsulfanylphenyl)methyl]pyrazole-3-carboxamide
SMILESCCn1ccc(C(=O)N(Cc2ccc(SC)cc2)C2CC2)n1
InChIInChI=1S/C17H21N3OS/c1-3-19-11-10-16(18-19)17(21)20(14-6-7-14)12-13-4-8-15(22-2)9-5-13/h4-5,8-11,14H,3,6-7,12H2,1-2H3
InChIKeyHCNKZKWMGYHMSI-UHFFFAOYSA-N
MW315.44 g/mol
LogP3.43
Rot. Bonds6

About N-cyclopropyl-1-ethyl-N-[(4-methylsulfanylphenyl)methyl]pyrazole-3-carboxamide

N-cyclopropyl-1-ethyl-N-[(4-methylsulfanylphenyl)methyl]pyrazole-3-carboxamide (PubChem CID 50979828) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is N-cyclopropyl-1-ethyl-N-[(4-methylsulfanylphenyl)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-1-ethyl-N-[(4-methylsulfanylphenyl)methyl]pyrazole-3-carboxamide
PubChem CID50979828
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC NameN-cyclopropyl-1-ethyl-N-[(4-methylsulfanylphenyl)methyl]pyrazole-3-carboxamide
SMILESCCn1ccc(C(=O)N(Cc2ccc(SC)cc2)C2CC2)n1
InChIInChI=1S/C17H21N3OS/c1-3-19-11-10-16(18-19)17(21)20(14-6-7-14)12-13-4-8-15(22-2)9-5-13/h4-5,8-11,14H,3,6-7,12H2,1-2H3
InChIKeyHCNKZKWMGYHMSI-UHFFFAOYSA-N
XLogP3.43
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-1-ethyl-N-[(4-methylsulfanylphenyl)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-cyclopropyl-1-ethyl-N-[(4-methylsulfanylphenyl)methyl]pyrazole-3-carboxamide (CID 50979828) is N-cyclopropyl-1-ethyl-N-[(4-methylsulfanylphenyl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-cyclopropyl-1-ethyl-N-[(4-methylsulfanylphenyl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-cyclopropyl-1-ethyl-N-[(4-methylsulfanylphenyl)methyl]pyrazole-3-carboxamide is CCn1ccc(C(=O)N(Cc2ccc(SC)cc2)C2CC2)n1.
What is the InChIKey of N-cyclopropyl-1-ethyl-N-[(4-methylsulfanylphenyl)methyl]pyrazole-3-carboxamide?
The InChIKey is HCNKZKWMGYHMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-3-19-11-10-16(18-19)17(21)20(14-6-7-14)12-13-4-8-15(22-2)9-5-13/h4-5,8-11,14H,3,6-7,12H2,1-2H3.
What are the key properties of N-cyclopropyl-1-ethyl-N-[(4-methylsulfanylphenyl)methyl]pyrazole-3-carboxamide?
N-cyclopropyl-1-ethyl-N-[(4-methylsulfanylphenyl)methyl]pyrazole-3-carboxamide has a molecular weight of 315.44 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-1-ethyl-N-[(4-methylsulfanylphenyl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 50979828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).