1-(3-fluorophenyl)-N-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]pyrazole-3-carboxamide

C21H21FN4O2 — CID 47859630

IUPAC1-(3-fluorophenyl)-N-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]pyrazole-3-carboxamide
SMILESCc1cc(C(=O)NC(C)C)ccc1NC(=O)c1ccn(-c2cccc(F)c2)n1
InChIInChI=1S/C21H21FN4O2/c1-13(2)23-20(27)15-7-8-18(14(3)11-15)24-21(28)19-9-10-26(25-19)17-6-4-5-16(22)12-17/h4-13H,1-3H3,(H,23,27)(H,24,28)
InChIKeyFPEMGHMKQYSAMO-UHFFFAOYSA-N
MW380.42 g/mol
LogP3.71
Rot. Bonds5

About 1-(3-fluorophenyl)-N-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]pyrazole-3-carboxamide

1-(3-fluorophenyl)-N-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]pyrazole-3-carboxamide (PubChem CID 47859630) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-N-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(3-fluorophenyl)-N-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]pyrazole-3-carboxamide
PubChem CID47859630
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name1-(3-fluorophenyl)-N-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]pyrazole-3-carboxamide
SMILESCc1cc(C(=O)NC(C)C)ccc1NC(=O)c1ccn(-c2cccc(F)c2)n1
InChIInChI=1S/C21H21FN4O2/c1-13(2)23-20(27)15-7-8-18(14(3)11-15)24-21(28)19-9-10-26(25-19)17-6-4-5-16(22)12-17/h4-13H,1-3H3,(H,23,27)(H,24,28)
InChIKeyFPEMGHMKQYSAMO-UHFFFAOYSA-N
XLogP3.71
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-N-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]pyrazole-3-carboxamide?
The IUPAC name of 1-(3-fluorophenyl)-N-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]pyrazole-3-carboxamide (CID 47859630) is 1-(3-fluorophenyl)-N-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(3-fluorophenyl)-N-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-(3-fluorophenyl)-N-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]pyrazole-3-carboxamide is Cc1cc(C(=O)NC(C)C)ccc1NC(=O)c1ccn(-c2cccc(F)c2)n1.
What is the InChIKey of 1-(3-fluorophenyl)-N-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]pyrazole-3-carboxamide?
The InChIKey is FPEMGHMKQYSAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2/c1-13(2)23-20(27)15-7-8-18(14(3)11-15)24-21(28)19-9-10-26(25-19)17-6-4-5-16(22)12-17/h4-13H,1-3H3,(H,23,27)(H,24,28).
What are the key properties of 1-(3-fluorophenyl)-N-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]pyrazole-3-carboxamide?
1-(3-fluorophenyl)-N-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]pyrazole-3-carboxamide has a molecular weight of 380.42 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-N-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 47859630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).