3-[(1S)-1-cyclohexyl-2-[4-(4-methyl-3-pyridinyl)anilino]-2-oxoethyl]-1-methylpyrazole-5-carboxamide

C25H29N5O2 — CID 175462714

IUPAC3-[(1S)-1-cyclohexyl-2-[4-(4-methyl-3-pyridinyl)anilino]-2-oxoethyl]-1-methylpyrazole-5-carboxamide
SMILESCc1ccncc1-c1ccc(NC(=O)[C@H](c2cc(C(N)=O)n(C)n2)C2CCCCC2)cc1
InChIInChI=1S/C25H29N5O2/c1-16-12-13-27-15-20(16)17-8-10-19(11-9-17)28-25(32)23(18-6-4-3-5-7-18)21-14-22(24(26)31)30(2)29-21/h8-15,18,23H,3-7H2,1-2H3,(H2,26,31)(H,28,32)/t23-/m0/s1
InChIKeyRBZUJFCCFLKVNS-QHCPKHFHSA-N
MW431.54 g/mol
LogP4.19
Rot. Bonds6

About 3-[(1S)-1-cyclohexyl-2-[4-(4-methyl-3-pyridinyl)anilino]-2-oxoethyl]-1-methylpyrazole-5-carboxamide

3-[(1S)-1-cyclohexyl-2-[4-(4-methyl-3-pyridinyl)anilino]-2-oxoethyl]-1-methylpyrazole-5-carboxamide (PubChem CID 175462714) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 3-[(1S)-1-cyclohexyl-2-[4-(4-methyl-3-pyridinyl)anilino]-2-oxoethyl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[(1S)-1-cyclohexyl-2-[4-(4-methyl-3-pyridinyl)anilino]-2-oxoethyl]-1-methylpyrazole-5-carboxamide
PubChem CID175462714
Molecular FormulaC25H29N5O2
Molecular Weight431.54 g/mol
Exact Mass431.23
IUPAC Name3-[(1S)-1-cyclohexyl-2-[4-(4-methyl-3-pyridinyl)anilino]-2-oxoethyl]-1-methylpyrazole-5-carboxamide
SMILESCc1ccncc1-c1ccc(NC(=O)[C@H](c2cc(C(N)=O)n(C)n2)C2CCCCC2)cc1
InChIInChI=1S/C25H29N5O2/c1-16-12-13-27-15-20(16)17-8-10-19(11-9-17)28-25(32)23(18-6-4-3-5-7-18)21-14-22(24(26)31)30(2)29-21/h8-15,18,23H,3-7H2,1-2H3,(H2,26,31)(H,28,32)/t23-/m0/s1
InChIKeyRBZUJFCCFLKVNS-QHCPKHFHSA-N
XLogP4.19
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-cyclohexyl-2-[4-(4-methyl-3-pyridinyl)anilino]-2-oxoethyl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 3-[(1S)-1-cyclohexyl-2-[4-(4-methyl-3-pyridinyl)anilino]-2-oxoethyl]-1-methylpyrazole-5-carboxamide (CID 175462714) is 3-[(1S)-1-cyclohexyl-2-[4-(4-methyl-3-pyridinyl)anilino]-2-oxoethyl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 3-[(1S)-1-cyclohexyl-2-[4-(4-methyl-3-pyridinyl)anilino]-2-oxoethyl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 3-[(1S)-1-cyclohexyl-2-[4-(4-methyl-3-pyridinyl)anilino]-2-oxoethyl]-1-methylpyrazole-5-carboxamide is Cc1ccncc1-c1ccc(NC(=O)[C@H](c2cc(C(N)=O)n(C)n2)C2CCCCC2)cc1.
What is the InChIKey of 3-[(1S)-1-cyclohexyl-2-[4-(4-methyl-3-pyridinyl)anilino]-2-oxoethyl]-1-methylpyrazole-5-carboxamide?
The InChIKey is RBZUJFCCFLKVNS-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H29N5O2/c1-16-12-13-27-15-20(16)17-8-10-19(11-9-17)28-25(32)23(18-6-4-3-5-7-18)21-14-22(24(26)31)30(2)29-21/h8-15,18,23H,3-7H2,1-2H3,(H2,26,31)(H,28,32)/t23-/m0/s1.
What are the key properties of 3-[(1S)-1-cyclohexyl-2-[4-(4-methyl-3-pyridinyl)anilino]-2-oxoethyl]-1-methylpyrazole-5-carboxamide?
3-[(1S)-1-cyclohexyl-2-[4-(4-methyl-3-pyridinyl)anilino]-2-oxoethyl]-1-methylpyrazole-5-carboxamide has a molecular weight of 431.54 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-cyclohexyl-2-[4-(4-methyl-3-pyridinyl)anilino]-2-oxoethyl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 175462714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).