5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[(1R,3R)-3-phenylcyclopentyl]pyrazole-4-carboxamide

C22H22ClFN4O — CID 167844688

IUPAC5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[(1R,3R)-3-phenylcyclopentyl]pyrazole-4-carboxamide
SMILESCn1nc([C@@H]2CC[C@@H](c3ccccc3)C2)c(C(=O)Nc2ccc(F)c(Cl)c2)c1N
InChIInChI=1S/C22H22ClFN4O/c1-28-21(25)19(22(29)26-16-9-10-18(24)17(23)12-16)20(27-28)15-8-7-14(11-15)13-5-3-2-4-6-13/h2-6,9-10,12,14-15H,7-8,11,25H2,1H3,(H,26,29)/t14-,15-/m1/s1
InChIKeyXBZCOTVACSDISB-HUUCEWRRSA-N
MW412.90 g/mol
LogP5.10
Rot. Bonds4

About 5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[(1R,3R)-3-phenylcyclopentyl]pyrazole-4-carboxamide

5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[(1R,3R)-3-phenylcyclopentyl]pyrazole-4-carboxamide (PubChem CID 167844688) has the molecular formula C22H22ClFN4O and a molecular weight of 412.90 g/mol. Its IUPAC name is 5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[(1R,3R)-3-phenylcyclopentyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[(1R,3R)-3-phenylcyclopentyl]pyrazole-4-carboxamide
PubChem CID167844688
Molecular FormulaC22H22ClFN4O
Molecular Weight412.90 g/mol
Exact Mass412.15
IUPAC Name5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[(1R,3R)-3-phenylcyclopentyl]pyrazole-4-carboxamide
SMILESCn1nc([C@@H]2CC[C@@H](c3ccccc3)C2)c(C(=O)Nc2ccc(F)c(Cl)c2)c1N
InChIInChI=1S/C22H22ClFN4O/c1-28-21(25)19(22(29)26-16-9-10-18(24)17(23)12-16)20(27-28)15-8-7-14(11-15)13-5-3-2-4-6-13/h2-6,9-10,12,14-15H,7-8,11,25H2,1H3,(H,26,29)/t14-,15-/m1/s1
InChIKeyXBZCOTVACSDISB-HUUCEWRRSA-N
XLogP5.10
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.90
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-N-(3-bromo-4,5-difluorophenyl)-1-methyl-3-(3-phenylcyclopentyl)pyrazole-4-carboxamide
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CID 147940591
3-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-5-amino-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide
CID 147957832
5-amino-N-(3-chloro-4-fluorophenyl)-3-[5-(2-hydroxyethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1-methylpyrazole-4-carboxamide
CID 149772549
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CID 149926699
tert-butyl 5-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
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5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[5-(trifluoromethylsulfonylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide
CID 151253428
3-(5-acetamido-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-5-amino-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide
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5-amino-N-(3-cyano-4-fluorophenyl)-1-methyl-3-(3-phenylcyclopentyl)pyrazole-4-carboxamide
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5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[5-[methyl(methylsulfonyl)amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide
CID 151795397
5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-(3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl)pyrazole-4-carboxamide
CID 151872785
5-amino-N-(3-chloro-4-fluorophenyl)-3-(5-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-1-methylpyrazole-4-carboxamide
CID 152447305

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[(1R,3R)-3-phenylcyclopentyl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[(1R,3R)-3-phenylcyclopentyl]pyrazole-4-carboxamide (CID 167844688) is 5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[(1R,3R)-3-phenylcyclopentyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[(1R,3R)-3-phenylcyclopentyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[(1R,3R)-3-phenylcyclopentyl]pyrazole-4-carboxamide is Cn1nc([C@@H]2CC[C@@H](c3ccccc3)C2)c(C(=O)Nc2ccc(F)c(Cl)c2)c1N.
What is the InChIKey of 5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[(1R,3R)-3-phenylcyclopentyl]pyrazole-4-carboxamide?
The InChIKey is XBZCOTVACSDISB-HUUCEWRRSA-N. The full InChI is InChI=1S/C22H22ClFN4O/c1-28-21(25)19(22(29)26-16-9-10-18(24)17(23)12-16)20(27-28)15-8-7-14(11-15)13-5-3-2-4-6-13/h2-6,9-10,12,14-15H,7-8,11,25H2,1H3,(H,26,29)/t14-,15-/m1/s1.
What are the key properties of 5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[(1R,3R)-3-phenylcyclopentyl]pyrazole-4-carboxamide?
5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[(1R,3R)-3-phenylcyclopentyl]pyrazole-4-carboxamide has a molecular weight of 412.90 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[(1R,3R)-3-phenylcyclopentyl]pyrazole-4-carboxamide is sourced from PubChem (CID 167844688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).