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

C22H22ClFN4O — CID 167844690

IUPAC5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[(1S,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-CABCVRRESA-N
MW412.90 g/mol
LogP5.10
Rot. Bonds4

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

5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[(1S,3R)-3-phenylcyclopentyl]pyrazole-4-carboxamide (PubChem CID 167844690) 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-[(1S,3R)-3-phenylcyclopentyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[(1S,3R)-3-phenylcyclopentyl]pyrazole-4-carboxamide
PubChem CID167844690
Molecular FormulaC22H22ClFN4O
Molecular Weight412.90 g/mol
Exact Mass412.15
IUPAC Name5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[(1S,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-CABCVRRESA-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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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[(1S,3R)-3-phenylcyclopentyl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[(1S,3R)-3-phenylcyclopentyl]pyrazole-4-carboxamide (CID 167844690) is 5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[(1S,3R)-3-phenylcyclopentyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[(1S,3R)-3-phenylcyclopentyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[(1S,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-[(1S,3R)-3-phenylcyclopentyl]pyrazole-4-carboxamide?
The InChIKey is XBZCOTVACSDISB-CABCVRRESA-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-[(1S,3R)-3-phenylcyclopentyl]pyrazole-4-carboxamide?
5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[(1S,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-[(1S,3R)-3-phenylcyclopentyl]pyrazole-4-carboxamide is sourced from PubChem (CID 167844690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).