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

C22H32ClN5O — CID 130285629

IUPAC1-[(1S,2S,4S)-4-[tert-butyl(methyl)amino]-2-methylcyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide
SMILESC[C@H]1C[C@@H](N(C)C(C)(C)C)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C22H32ClN5O/c1-14-12-17(27(5)22(2,3)4)10-11-19(14)28-13-18(20(24)29)21(26-28)25-16-8-6-15(23)7-9-16/h6-9,13-14,17,19H,10-12H2,1-5H3,(H2,24,29)(H,25,26)/t14-,17-,19-/m0/s1
InChIKeyJVLCBWUYUQKOTN-FNHZYXHNSA-N
MW417.99 g/mol
LogP4.84
Rot. Bonds5

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

1-[(1S,2S,4S)-4-[tert-butyl(methyl)amino]-2-methylcyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide (PubChem CID 130285629) has the molecular formula C22H32ClN5O and a molecular weight of 417.99 g/mol. Its IUPAC name is 1-[(1S,2S,4S)-4-[tert-butyl(methyl)amino]-2-methylcyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(1S,2S,4S)-4-[tert-butyl(methyl)amino]-2-methylcyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide
PubChem CID130285629
Molecular FormulaC22H32ClN5O
Molecular Weight417.99 g/mol
Exact Mass417.23
IUPAC Name1-[(1S,2S,4S)-4-[tert-butyl(methyl)amino]-2-methylcyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide
SMILESC[C@H]1C[C@@H](N(C)C(C)(C)C)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C22H32ClN5O/c1-14-12-17(27(5)22(2,3)4)10-11-19(14)28-13-18(20(24)29)21(26-28)25-16-8-6-15(23)7-9-16/h6-9,13-14,17,19H,10-12H2,1-5H3,(H2,24,29)(H,25,26)/t14-,17-,19-/m0/s1
InChIKeyJVLCBWUYUQKOTN-FNHZYXHNSA-N
XLogP4.84
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.99
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1S,2S,4R)-4-[cyclopropylmethyl(methyl)amino]-2-methylcyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
CID 130285438
3-(4-chloroanilino)-1-[(1S,2S,4S)-2-methyl-4-(morpholine-4-carbonyl)cyclohexyl]pyrazole-4-carboxamide
CID 130286490
1-[(1S,2S,5R)-5-(dimethylamino)-2-methylcyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89471083
3-(4-chloroanilino)-1-[2-cyano-4-[methyl-(3-methyloxetan-3-yl)amino]cyclohexyl]pyrazole-4-carboxamide
CID 89464473
3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-(methylamino)cyclohexyl]pyrazole-4-carboxamide
CID 89471121
3-(4-chloro-3-fluoroanilino)-1-[(1S,2S)-2-methylcyclohexyl]pyrazole-4-carboxamide
CID 130284773
1-[(1S,2S,4R)-2-amino-4-(methanesulfonamido)cyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide
CID 163527762
1-[(1S,2S,4S)-2-amino-4-hydroxy-4-methylcyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide
CID 130284824
3-(4-chloroanilino)-1-[2-cyano-4-[(1-hydroxycyclopropyl)methylamino]cyclohexyl]pyrazole-4-carboxamide
CID 90355775
3-(4-chloro-3-fluoroanilino)-1-[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]pyrazole-4-carboxamide
CID 89471120
3-(4-chloro-3-fluoroanilino)-1-[(1S,2S,4R)-2-cyano-4-(dimethylamino)cyclohexyl]pyrazole-4-carboxamide
CID 89471123
1-[4-(azetidin-1-yl)-2-methylcyclohexyl]-3-(4-formylanilino)pyrazole-4-carboxamide
CID 123555588

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4S)-4-[tert-butyl(methyl)amino]-2-methylcyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide?
The IUPAC name of 1-[(1S,2S,4S)-4-[tert-butyl(methyl)amino]-2-methylcyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide (CID 130285629) is 1-[(1S,2S,4S)-4-[tert-butyl(methyl)amino]-2-methylcyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(1S,2S,4S)-4-[tert-butyl(methyl)amino]-2-methylcyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[(1S,2S,4S)-4-[tert-butyl(methyl)amino]-2-methylcyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide is C[C@H]1C[C@@H](N(C)C(C)(C)C)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1.
What is the InChIKey of 1-[(1S,2S,4S)-4-[tert-butyl(methyl)amino]-2-methylcyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide?
The InChIKey is JVLCBWUYUQKOTN-FNHZYXHNSA-N. The full InChI is InChI=1S/C22H32ClN5O/c1-14-12-17(27(5)22(2,3)4)10-11-19(14)28-13-18(20(24)29)21(26-28)25-16-8-6-15(23)7-9-16/h6-9,13-14,17,19H,10-12H2,1-5H3,(H2,24,29)(H,25,26)/t14-,17-,19-/m0/s1.
What are the key properties of 1-[(1S,2S,4S)-4-[tert-butyl(methyl)amino]-2-methylcyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide?
1-[(1S,2S,4S)-4-[tert-butyl(methyl)amino]-2-methylcyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide has a molecular weight of 417.99 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4S)-4-[tert-butyl(methyl)amino]-2-methylcyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 130285629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).