4-chloro-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-1-methylpyrazole-5-carboxamide

C15H18ClN3O — CID 40635795

IUPAC4-chloro-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-1-methylpyrazole-5-carboxamide
SMILESCc1ccc([C@@H](C)NC(=O)c2c(Cl)cnn2C)cc1C
InChIInChI=1S/C15H18ClN3O/c1-9-5-6-12(7-10(9)2)11(3)18-15(20)14-13(16)8-17-19(14)4/h5-8,11H,1-4H3,(H,18,20)/t11-/m1/s1
InChIKeyIVNDNSPHGFMPLI-LLVKDONJSA-N
MW291.78 g/mol
LogP3.18
Rot. Bonds3

About 4-chloro-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-1-methylpyrazole-5-carboxamide

4-chloro-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-1-methylpyrazole-5-carboxamide (PubChem CID 40635795) has the molecular formula C15H18ClN3O and a molecular weight of 291.78 g/mol. Its IUPAC name is 4-chloro-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-1-methylpyrazole-5-carboxamide
PubChem CID40635795
Molecular FormulaC15H18ClN3O
Molecular Weight291.78 g/mol
Exact Mass291.11
IUPAC Name4-chloro-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-1-methylpyrazole-5-carboxamide
SMILESCc1ccc([C@@H](C)NC(=O)c2c(Cl)cnn2C)cc1C
InChIInChI=1S/C15H18ClN3O/c1-9-5-6-12(7-10(9)2)11(3)18-15(20)14-13(16)8-17-19(14)4/h5-8,11H,1-4H3,(H,18,20)/t11-/m1/s1
InChIKeyIVNDNSPHGFMPLI-LLVKDONJSA-N
XLogP3.18
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 4-chloro-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-1-methylpyrazole-5-carboxamide (CID 40635795) is 4-chloro-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-1-methylpyrazole-5-carboxamide is Cc1ccc([C@@H](C)NC(=O)c2c(Cl)cnn2C)cc1C.
What is the InChIKey of 4-chloro-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-1-methylpyrazole-5-carboxamide?
The InChIKey is IVNDNSPHGFMPLI-LLVKDONJSA-N. The full InChI is InChI=1S/C15H18ClN3O/c1-9-5-6-12(7-10(9)2)11(3)18-15(20)14-13(16)8-17-19(14)4/h5-8,11H,1-4H3,(H,18,20)/t11-/m1/s1.
What are the key properties of 4-chloro-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-1-methylpyrazole-5-carboxamide?
4-chloro-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-1-methylpyrazole-5-carboxamide has a molecular weight of 291.78 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 40635795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).