5-amino-N-[5-[(2-ethylpyrazol-3-yl)carbamoyl]-2-methylphenyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide

C23H22FN7O2 — CID 52945030

IUPAC5-amino-N-[5-[(2-ethylpyrazol-3-yl)carbamoyl]-2-methylphenyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
SMILESCCn1nccc1NC(=O)c1ccc(C)c(NC(=O)c2cnn(-c3ccc(F)cc3)c2N)c1
InChIInChI=1S/C23H22FN7O2/c1-3-30-20(10-11-26-30)29-22(32)15-5-4-14(2)19(12-15)28-23(33)18-13-27-31(21(18)25)17-8-6-16(24)7-9-17/h4-13H,3,25H2,1-2H3,(H,28,33)(H,29,32)
InChIKeyAHVAIISSPLDTEQ-UHFFFAOYSA-N
MW447.47 g/mol
LogP3.62
Rot. Bonds6

About 5-amino-N-[5-[(2-ethylpyrazol-3-yl)carbamoyl]-2-methylphenyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide

5-amino-N-[5-[(2-ethylpyrazol-3-yl)carbamoyl]-2-methylphenyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide (PubChem CID 52945030) has the molecular formula C23H22FN7O2 and a molecular weight of 447.47 g/mol. Its IUPAC name is 5-amino-N-[5-[(2-ethylpyrazol-3-yl)carbamoyl]-2-methylphenyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[5-[(2-ethylpyrazol-3-yl)carbamoyl]-2-methylphenyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
PubChem CID52945030
Molecular FormulaC23H22FN7O2
Molecular Weight447.47 g/mol
Exact Mass447.18
IUPAC Name5-amino-N-[5-[(2-ethylpyrazol-3-yl)carbamoyl]-2-methylphenyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
SMILESCCn1nccc1NC(=O)c1ccc(C)c(NC(=O)c2cnn(-c3ccc(F)cc3)c2N)c1
InChIInChI=1S/C23H22FN7O2/c1-3-30-20(10-11-26-30)29-22(32)15-5-4-14(2)19(12-15)28-23(33)18-13-27-31(21(18)25)17-8-6-16(24)7-9-17/h4-13H,3,25H2,1-2H3,(H,28,33)(H,29,32)
InChIKeyAHVAIISSPLDTEQ-UHFFFAOYSA-N
XLogP3.62
TPSA119.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[5-[(2-ethylpyrazol-3-yl)carbamoyl]-2-methylphenyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide?
The IUPAC name of 5-amino-N-[5-[(2-ethylpyrazol-3-yl)carbamoyl]-2-methylphenyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide (CID 52945030) is 5-amino-N-[5-[(2-ethylpyrazol-3-yl)carbamoyl]-2-methylphenyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[5-[(2-ethylpyrazol-3-yl)carbamoyl]-2-methylphenyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[5-[(2-ethylpyrazol-3-yl)carbamoyl]-2-methylphenyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide is CCn1nccc1NC(=O)c1ccc(C)c(NC(=O)c2cnn(-c3ccc(F)cc3)c2N)c1.
What is the InChIKey of 5-amino-N-[5-[(2-ethylpyrazol-3-yl)carbamoyl]-2-methylphenyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide?
The InChIKey is AHVAIISSPLDTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7O2/c1-3-30-20(10-11-26-30)29-22(32)15-5-4-14(2)19(12-15)28-23(33)18-13-27-31(21(18)25)17-8-6-16(24)7-9-17/h4-13H,3,25H2,1-2H3,(H,28,33)(H,29,32).
What are the key properties of 5-amino-N-[5-[(2-ethylpyrazol-3-yl)carbamoyl]-2-methylphenyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide?
5-amino-N-[5-[(2-ethylpyrazol-3-yl)carbamoyl]-2-methylphenyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide has a molecular weight of 447.47 g/mol, XLogP of 3.62, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[5-[(2-ethylpyrazol-3-yl)carbamoyl]-2-methylphenyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 52945030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).