3-(4-acetylanilino)-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide

C19H21N5O2 — CID 89471116

IUPAC3-(4-acetylanilino)-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide
SMILESCC(=O)c1ccc(Nc2nn([C@H]3CCCC[C@@H]3C#N)cc2C(N)=O)cc1
InChIInChI=1S/C19H21N5O2/c1-12(25)13-6-8-15(9-7-13)22-19-16(18(21)26)11-24(23-19)17-5-3-2-4-14(17)10-20/h6-9,11,14,17H,2-5H2,1H3,(H2,21,26)(H,22,23)/t14-,17+/m1/s1
InChIKeyQCDIGBADGQZNRX-PBHICJAKSA-N
MW351.41 g/mol
LogP3.18
Rot. Bonds5

About 3-(4-acetylanilino)-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide

3-(4-acetylanilino)-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide (PubChem CID 89471116) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is 3-(4-acetylanilino)-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-acetylanilino)-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide
PubChem CID89471116
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Name3-(4-acetylanilino)-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide
SMILESCC(=O)c1ccc(Nc2nn([C@H]3CCCC[C@@H]3C#N)cc2C(N)=O)cc1
InChIInChI=1S/C19H21N5O2/c1-12(25)13-6-8-15(9-7-13)22-19-16(18(21)26)11-24(23-19)17-5-3-2-4-14(17)10-20/h6-9,11,14,17H,2-5H2,1H3,(H2,21,26)(H,22,23)/t14-,17+/m1/s1
InChIKeyQCDIGBADGQZNRX-PBHICJAKSA-N
XLogP3.18
TPSA113.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylanilino)-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide?
The IUPAC name of 3-(4-acetylanilino)-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide (CID 89471116) is 3-(4-acetylanilino)-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(4-acetylanilino)-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(4-acetylanilino)-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide is CC(=O)c1ccc(Nc2nn([C@H]3CCCC[C@@H]3C#N)cc2C(N)=O)cc1.
What is the InChIKey of 3-(4-acetylanilino)-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide?
The InChIKey is QCDIGBADGQZNRX-PBHICJAKSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-12(25)13-6-8-15(9-7-13)22-19-16(18(21)26)11-24(23-19)17-5-3-2-4-14(17)10-20/h6-9,11,14,17H,2-5H2,1H3,(H2,21,26)(H,22,23)/t14-,17+/m1/s1.
What are the key properties of 3-(4-acetylanilino)-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide?
3-(4-acetylanilino)-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide has a molecular weight of 351.41 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylanilino)-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide is sourced from PubChem (CID 89471116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).