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

C23H22FN7O2 — CID 52948677

IUPAC5-amino-N-[5-[(2-ethylpyrazol-3-yl)carbamoyl]-2-methylphenyl]-1-(2-fluorophenyl)pyrazole-4-carboxamide
SMILESCCn1nccc1NC(=O)c1ccc(C)c(NC(=O)c2cnn(-c3ccccc3F)c2N)c1
InChIInChI=1S/C23H22FN7O2/c1-3-30-20(10-11-26-30)29-22(32)15-9-8-14(2)18(12-15)28-23(33)16-13-27-31(21(16)25)19-7-5-4-6-17(19)24/h4-13H,3,25H2,1-2H3,(H,28,33)(H,29,32)
InChIKeyAYTFFSQSGAUFDF-UHFFFAOYSA-N
MW447.47 g/mol
LogP3.62
Rot. Bonds6

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

5-amino-N-[5-[(2-ethylpyrazol-3-yl)carbamoyl]-2-methylphenyl]-1-(2-fluorophenyl)pyrazole-4-carboxamide (PubChem CID 52948677) 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-(2-fluorophenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[5-[(2-ethylpyrazol-3-yl)carbamoyl]-2-methylphenyl]-1-(2-fluorophenyl)pyrazole-4-carboxamide
PubChem CID52948677
Molecular FormulaC23H22FN7O2
Molecular Weight447.47 g/mol
Exact Mass447.18
IUPAC Name5-amino-N-[5-[(2-ethylpyrazol-3-yl)carbamoyl]-2-methylphenyl]-1-(2-fluorophenyl)pyrazole-4-carboxamide
SMILESCCn1nccc1NC(=O)c1ccc(C)c(NC(=O)c2cnn(-c3ccccc3F)c2N)c1
InChIInChI=1S/C23H22FN7O2/c1-3-30-20(10-11-26-30)29-22(32)15-9-8-14(2)18(12-15)28-23(33)16-13-27-31(21(16)25)19-7-5-4-6-17(19)24/h4-13H,3,25H2,1-2H3,(H,28,33)(H,29,32)
InChIKeyAYTFFSQSGAUFDF-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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Related Compounds

N-cyclopropyl-3-((1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo(3,4-b)pyridin-4-yl)amino)-4-methylbenzamide
CID 42647297
SR-318
CID 139030333
5-amino-N-[5-(isoxazol-3-ylcarbamoyl)-2-methylphenyl]-1-phenyl-1H-pyrazole-4-carboxamide
CID 46943424
5-amino-1-(2-fluorophenyl)-N-(5-(isoxazol-3-ylcarbamoyl)-2-methylphenyl)-1H-pyrazole-4-carboxamide
CID 49838879
N-cyclopropyl-3-(1-(2,5-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-4-ylamino)-4-methylbenzamide
CID 25271186
5-(ethylamino)-N-(5-(isoxazol-3-ylcarbamoyl)-2-methylphenyl)-1-o-tolyl-1H-pyrazole-4-carboxamide
CID 52948828
3-{[5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino}-N-(1-ethyl-1H-pyrazol-5-yl)-4-methylbenzamide
CID 11517595
3-({2-amino-5-cyano-6-[(1-methylethyl)amino]pyrimidin-4-yl}amino)-N-(1-ethyl-1H-pyrazol-5-yl)-4-methylbenzamide
CID 11538995
3-({5-cyano-6-[(1-methylethyl)amino]pyrimidin-4-yl}amino)-N-(1-ethyl-1H-pyrazol-5-yl)-4-methylbenzamide
CID 11618330
3-{[2-amino-5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino}-N-(1-ethyl-1H-pyrazol-5-yl)-4-methylbenzamide
CID 11662276
5-azanyl-~{N}-[[4-[[5-~{tert}-butyl-2-(4-methylphenyl)pyrazol-3-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
CID 145994862
N-cyclopropyl-3-(1-(2,6-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-4-ylamino)-4-methylbenzamide
CID 45273566

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[5-[(2-ethylpyrazol-3-yl)carbamoyl]-2-methylphenyl]-1-(2-fluorophenyl)pyrazole-4-carboxamide?
The IUPAC name of 5-amino-N-[5-[(2-ethylpyrazol-3-yl)carbamoyl]-2-methylphenyl]-1-(2-fluorophenyl)pyrazole-4-carboxamide (CID 52948677) is 5-amino-N-[5-[(2-ethylpyrazol-3-yl)carbamoyl]-2-methylphenyl]-1-(2-fluorophenyl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[5-[(2-ethylpyrazol-3-yl)carbamoyl]-2-methylphenyl]-1-(2-fluorophenyl)pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[5-[(2-ethylpyrazol-3-yl)carbamoyl]-2-methylphenyl]-1-(2-fluorophenyl)pyrazole-4-carboxamide is CCn1nccc1NC(=O)c1ccc(C)c(NC(=O)c2cnn(-c3ccccc3F)c2N)c1.
What is the InChIKey of 5-amino-N-[5-[(2-ethylpyrazol-3-yl)carbamoyl]-2-methylphenyl]-1-(2-fluorophenyl)pyrazole-4-carboxamide?
The InChIKey is AYTFFSQSGAUFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7O2/c1-3-30-20(10-11-26-30)29-22(32)15-9-8-14(2)18(12-15)28-23(33)16-13-27-31(21(16)25)19-7-5-4-6-17(19)24/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-(2-fluorophenyl)pyrazole-4-carboxamide?
5-amino-N-[5-[(2-ethylpyrazol-3-yl)carbamoyl]-2-methylphenyl]-1-(2-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-(2-fluorophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 52948677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).