3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]pyrazole-4-carboxamide

C22H27ClN6O — CID 89471261

IUPAC3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]pyrazole-4-carboxamide
SMILESC[C@H](N[C@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(Cl)cc3)n2)[C@@H](C#N)C1)C1CC1
InChIInChI=1S/C22H27ClN6O/c1-13(14-2-3-14)26-18-8-9-20(15(10-18)11-24)29-12-19(21(25)30)22(28-29)27-17-6-4-16(23)5-7-17/h4-7,12-15,18,20,26H,2-3,8-10H2,1H3,(H2,25,30)(H,27,28)/t13-,15+,18-,20-/m0/s1
InChIKeyBVVPGJQXEXFCMX-NZEZWHPISA-N
MW426.95 g/mol
LogP4.00
Rot. Bonds7

About 3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]pyrazole-4-carboxamide

3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]pyrazole-4-carboxamide (PubChem CID 89471261) has the molecular formula C22H27ClN6O and a molecular weight of 426.95 g/mol. Its IUPAC name is 3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]pyrazole-4-carboxamide
PubChem CID89471261
Molecular FormulaC22H27ClN6O
Molecular Weight426.95 g/mol
Exact Mass426.19
IUPAC Name3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]pyrazole-4-carboxamide
SMILESC[C@H](N[C@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(Cl)cc3)n2)[C@@H](C#N)C1)C1CC1
InChIInChI=1S/C22H27ClN6O/c1-13(14-2-3-14)26-18-8-9-20(15(10-18)11-24)29-12-19(21(25)30)22(28-29)27-17-6-4-16(23)5-7-17/h4-7,12-15,18,20,26H,2-3,8-10H2,1H3,(H2,25,30)(H,27,28)/t13-,15+,18-,20-/m0/s1
InChIKeyBVVPGJQXEXFCMX-NZEZWHPISA-N
XLogP4.00
TPSA108.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.95
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]pyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]pyrazole-4-carboxamide?
The IUPAC name of 3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]pyrazole-4-carboxamide (CID 89471261) is 3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]pyrazole-4-carboxamide is C[C@H](N[C@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(Cl)cc3)n2)[C@@H](C#N)C1)C1CC1.
What is the InChIKey of 3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]pyrazole-4-carboxamide?
The InChIKey is BVVPGJQXEXFCMX-NZEZWHPISA-N. The full InChI is InChI=1S/C22H27ClN6O/c1-13(14-2-3-14)26-18-8-9-20(15(10-18)11-24)29-12-19(21(25)30)22(28-29)27-17-6-4-16(23)5-7-17/h4-7,12-15,18,20,26H,2-3,8-10H2,1H3,(H2,25,30)(H,27,28)/t13-,15+,18-,20-/m0/s1.
What are the key properties of 3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]pyrazole-4-carboxamide?
3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]pyrazole-4-carboxamide has a molecular weight of 426.95 g/mol, XLogP of 4.00, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]pyrazole-4-carboxamide is sourced from PubChem (CID 89471261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).