1-[(1S,2S,4S)-2-amino-4-hydroxy-4-methylcyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide

C17H22ClN5O2 — CID 130284824

IUPAC1-[(1S,2S,4S)-2-amino-4-hydroxy-4-methylcyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide
SMILESC[C@]1(O)CC[C@H](n2cc(C(N)=O)c(Nc3ccc(Cl)cc3)n2)[C@@H](N)C1
InChIInChI=1S/C17H22ClN5O2/c1-17(25)7-6-14(13(19)8-17)23-9-12(15(20)24)16(22-23)21-11-4-2-10(18)3-5-11/h2-5,9,13-14,25H,6-8,19H2,1H3,(H2,20,24)(H,21,22)/t13-,14-,17-/m0/s1
InChIKeyBGCOVBGDPLDKFL-ZQIUZPCESA-N
MW363.85 g/mol
LogP2.18
Rot. Bonds4

About 1-[(1S,2S,4S)-2-amino-4-hydroxy-4-methylcyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide

1-[(1S,2S,4S)-2-amino-4-hydroxy-4-methylcyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide (PubChem CID 130284824) has the molecular formula C17H22ClN5O2 and a molecular weight of 363.85 g/mol. Its IUPAC name is 1-[(1S,2S,4S)-2-amino-4-hydroxy-4-methylcyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(1S,2S,4S)-2-amino-4-hydroxy-4-methylcyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide
PubChem CID130284824
Molecular FormulaC17H22ClN5O2
Molecular Weight363.85 g/mol
Exact Mass363.15
IUPAC Name1-[(1S,2S,4S)-2-amino-4-hydroxy-4-methylcyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide
SMILESC[C@]1(O)CC[C@H](n2cc(C(N)=O)c(Nc3ccc(Cl)cc3)n2)[C@@H](N)C1
InChIInChI=1S/C17H22ClN5O2/c1-17(25)7-6-14(13(19)8-17)23-9-12(15(20)24)16(22-23)21-11-4-2-10(18)3-5-11/h2-5,9,13-14,25H,6-8,19H2,1H3,(H2,20,24)(H,21,22)/t13-,14-,17-/m0/s1
InChIKeyBGCOVBGDPLDKFL-ZQIUZPCESA-N
XLogP2.18
TPSA119.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-[(1S,2S,4S)-2-amino-4-hydroxy-4-methylcyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide with MolForge

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Related Compounds

1-[(1S,2S,4R)-2-amino-4-(methanesulfonamido)cyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide
CID 163527762
3-(4-chloroanilino)-1-[(2S,4S)-2-cyano-4-[(1-methylcyclopropyl)amino]cyclohexyl]pyrazole-4-carboxamide
CID 90367357
3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-(methylamino)cyclohexyl]pyrazole-4-carboxamide
CID 89471121
3-(4-chloroanilino)-1-[(1S)-2-cyano-4-oxocyclohexyl]pyrazole-4-carboxamide
CID 130285383
3-(4-chloroanilino)-1-[2-cyano-4-[(1-hydroxycyclopropyl)methylamino]cyclohexyl]pyrazole-4-carboxamide
CID 90355775
1-[(1S,2S,4S)-4-[tert-butyl(methyl)amino]-2-methylcyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide
CID 130285629
3-(4-chloroanilino)-1-[2-cyano-4-[methyl-(3-methyloxetan-3-yl)amino]cyclohexyl]pyrazole-4-carboxamide
CID 89464473
3-(4-chloroanilino)-1-[4-(methanesulfinamido)cyclohexyl]pyrazole-4-carboxamide
CID 130284890
3-(4-chloro-3-fluoroanilino)-1-[(1S,2S)-2-methylcyclohexyl]pyrazole-4-carboxamide
CID 130284773
3-(4-chloroanilino)-1-[2-cyano-4-(cyclopropylcarbamoyl)cyclohexyl]pyrazole-4-carboxamide
CID 89464344
3-(4-chloroanilino)-1-[(1S,2S,4S)-2-methyl-4-(morpholine-4-carbonyl)cyclohexyl]pyrazole-4-carboxamide
CID 130286490
3-(4-chloroanilino)-1-[(1R,2R,4R)-2-cyano-4-(3,3-difluoropyrrolidine-1-carbonyl)cyclohexyl]pyrazole-4-carboxamide
CID 89471325

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4S)-2-amino-4-hydroxy-4-methylcyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide?
The IUPAC name of 1-[(1S,2S,4S)-2-amino-4-hydroxy-4-methylcyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide (CID 130284824) is 1-[(1S,2S,4S)-2-amino-4-hydroxy-4-methylcyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(1S,2S,4S)-2-amino-4-hydroxy-4-methylcyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[(1S,2S,4S)-2-amino-4-hydroxy-4-methylcyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide is C[C@]1(O)CC[C@H](n2cc(C(N)=O)c(Nc3ccc(Cl)cc3)n2)[C@@H](N)C1.
What is the InChIKey of 1-[(1S,2S,4S)-2-amino-4-hydroxy-4-methylcyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide?
The InChIKey is BGCOVBGDPLDKFL-ZQIUZPCESA-N. The full InChI is InChI=1S/C17H22ClN5O2/c1-17(25)7-6-14(13(19)8-17)23-9-12(15(20)24)16(22-23)21-11-4-2-10(18)3-5-11/h2-5,9,13-14,25H,6-8,19H2,1H3,(H2,20,24)(H,21,22)/t13-,14-,17-/m0/s1.
What are the key properties of 1-[(1S,2S,4S)-2-amino-4-hydroxy-4-methylcyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide?
1-[(1S,2S,4S)-2-amino-4-hydroxy-4-methylcyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide has a molecular weight of 363.85 g/mol, XLogP of 2.18, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4S)-2-amino-4-hydroxy-4-methylcyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 130284824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).