5-amino-N-(3-chloro-4-fluorophenyl)-3-[(1S,3S)-3-hydroxy-3-(methylsulfonylmethyl)cyclopentyl]-1-methylpyrazole-4-carboxamide

C18H22ClFN4O4S — CID 175160684

IUPAC5-amino-N-(3-chloro-4-fluorophenyl)-3-[(1S,3S)-3-hydroxy-3-(methylsulfonylmethyl)cyclopentyl]-1-methylpyrazole-4-carboxamide
SMILESCn1nc([C@H]2CC[C@@](O)(CS(C)(=O)=O)C2)c(C(=O)Nc2ccc(F)c(Cl)c2)c1N
InChIInChI=1S/C18H22ClFN4O4S/c1-24-16(21)14(17(25)22-11-3-4-13(20)12(19)7-11)15(23-24)10-5-6-18(26,8-10)9-29(2,27)28/h3-4,7,10,26H,5-6,8-9,21H2,1-2H3,(H,22,25)/t10-,18-/m0/s1
InChIKeyOVHWHOLVEBRMED-YPMLDQLKSA-N
MW444.92 g/mol
LogP2.09
Rot. Bonds5

About 5-amino-N-(3-chloro-4-fluorophenyl)-3-[(1S,3S)-3-hydroxy-3-(methylsulfonylmethyl)cyclopentyl]-1-methylpyrazole-4-carboxamide

5-amino-N-(3-chloro-4-fluorophenyl)-3-[(1S,3S)-3-hydroxy-3-(methylsulfonylmethyl)cyclopentyl]-1-methylpyrazole-4-carboxamide (PubChem CID 175160684) has the molecular formula C18H22ClFN4O4S and a molecular weight of 444.92 g/mol. Its IUPAC name is 5-amino-N-(3-chloro-4-fluorophenyl)-3-[(1S,3S)-3-hydroxy-3-(methylsulfonylmethyl)cyclopentyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-(3-chloro-4-fluorophenyl)-3-[(1S,3S)-3-hydroxy-3-(methylsulfonylmethyl)cyclopentyl]-1-methylpyrazole-4-carboxamide
PubChem CID175160684
Molecular FormulaC18H22ClFN4O4S
Molecular Weight444.92 g/mol
Exact Mass444.10
IUPAC Name5-amino-N-(3-chloro-4-fluorophenyl)-3-[(1S,3S)-3-hydroxy-3-(methylsulfonylmethyl)cyclopentyl]-1-methylpyrazole-4-carboxamide
SMILESCn1nc([C@H]2CC[C@@](O)(CS(C)(=O)=O)C2)c(C(=O)Nc2ccc(F)c(Cl)c2)c1N
InChIInChI=1S/C18H22ClFN4O4S/c1-24-16(21)14(17(25)22-11-3-4-13(20)12(19)7-11)15(23-24)10-5-6-18(26,8-10)9-29(2,27)28/h3-4,7,10,26H,5-6,8-9,21H2,1-2H3,(H,22,25)/t10-,18-/m0/s1
InChIKeyOVHWHOLVEBRMED-YPMLDQLKSA-N
XLogP2.09
TPSA127.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-amino-N-(3-chloro-4-fluorophenyl)-3-(3-ethynyl-3-hydroxycyclopentyl)-1-methylpyrazole-4-carboxamide
CID 175410683
5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-(3-methylsulfonylcyclopentyl)pyrazole-4-carboxamide
CID 175160533
4-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]cyclohexane-1-carboxylic acid
CID 166808577
5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-(6-oxo-3-bicyclo[3.2.0]heptanyl)pyrazole-4-carboxamide
CID 166793571
5-amino-3-[5-[benzenesulfonyl(difluoro)methyl]-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide
CID 163875798
5-amino-N-(3-chloro-4-fluorophenyl)-3-[5-hydroxy-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carboxamide
CID 166810036
3-[(2R,3aR)-4,5-dihydroxy-5-propan-2-yl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-5-amino-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide
CID 167844725
3-[(3aS,6aR)-5-hydroxy-5-(1-methyl-3-nitropyrazol-5-yl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-5-amino-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide
CID 166793591
5-amino-N-(3-chloro-4-fluorophenyl)-3-[5-(5-fluoro-2-pyridinyl)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carboxamide
CID 166810032
5-amino-N-(3-chloro-4-fluorophenyl)-3-[5-[[(2,4-difluorophenyl)sulfonylamino]methyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1-methylpyrazole-4-carboxamide
CID 166810222
N-[[5-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-1-azabicyclo[2.2.2]octane-4-carboxamide
CID 166809993
5-amino-3-[5-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide
CID 156897540

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(3-chloro-4-fluorophenyl)-3-[(1S,3S)-3-hydroxy-3-(methylsulfonylmethyl)cyclopentyl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of 5-amino-N-(3-chloro-4-fluorophenyl)-3-[(1S,3S)-3-hydroxy-3-(methylsulfonylmethyl)cyclopentyl]-1-methylpyrazole-4-carboxamide (CID 175160684) is 5-amino-N-(3-chloro-4-fluorophenyl)-3-[(1S,3S)-3-hydroxy-3-(methylsulfonylmethyl)cyclopentyl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-(3-chloro-4-fluorophenyl)-3-[(1S,3S)-3-hydroxy-3-(methylsulfonylmethyl)cyclopentyl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for 5-amino-N-(3-chloro-4-fluorophenyl)-3-[(1S,3S)-3-hydroxy-3-(methylsulfonylmethyl)cyclopentyl]-1-methylpyrazole-4-carboxamide is Cn1nc([C@H]2CC[C@@](O)(CS(C)(=O)=O)C2)c(C(=O)Nc2ccc(F)c(Cl)c2)c1N.
What is the InChIKey of 5-amino-N-(3-chloro-4-fluorophenyl)-3-[(1S,3S)-3-hydroxy-3-(methylsulfonylmethyl)cyclopentyl]-1-methylpyrazole-4-carboxamide?
The InChIKey is OVHWHOLVEBRMED-YPMLDQLKSA-N. The full InChI is InChI=1S/C18H22ClFN4O4S/c1-24-16(21)14(17(25)22-11-3-4-13(20)12(19)7-11)15(23-24)10-5-6-18(26,8-10)9-29(2,27)28/h3-4,7,10,26H,5-6,8-9,21H2,1-2H3,(H,22,25)/t10-,18-/m0/s1.
What are the key properties of 5-amino-N-(3-chloro-4-fluorophenyl)-3-[(1S,3S)-3-hydroxy-3-(methylsulfonylmethyl)cyclopentyl]-1-methylpyrazole-4-carboxamide?
5-amino-N-(3-chloro-4-fluorophenyl)-3-[(1S,3S)-3-hydroxy-3-(methylsulfonylmethyl)cyclopentyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 444.92 g/mol, XLogP of 2.09, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(3-chloro-4-fluorophenyl)-3-[(1S,3S)-3-hydroxy-3-(methylsulfonylmethyl)cyclopentyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 175160684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).