5-amino-1-(3,4-difluorophenyl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide

C25H21F2N5O2 — CID 157180133

IUPAC5-amino-1-(3,4-difluorophenyl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
SMILESCc1ccccc1C(=O)NCc1ccc(-c2nn(-c3ccc(F)c(F)c3)c(N)c2C(N)=O)cc1
InChIInChI=1S/C25H21F2N5O2/c1-14-4-2-3-5-18(14)25(34)30-13-15-6-8-16(9-7-15)22-21(24(29)33)23(28)32(31-22)17-10-11-19(26)20(27)12-17/h2-12H,13,28H2,1H3,(H2,29,33)(H,30,34)
InChIKeyZXIHSCIWMKQUAS-UHFFFAOYSA-N
MW461.47 g/mol
LogP3.74
Rot. Bonds6

About 5-amino-1-(3,4-difluorophenyl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide

5-amino-1-(3,4-difluorophenyl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide (PubChem CID 157180133) has the molecular formula C25H21F2N5O2 and a molecular weight of 461.47 g/mol. Its IUPAC name is 5-amino-1-(3,4-difluorophenyl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-(3,4-difluorophenyl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
PubChem CID157180133
Molecular FormulaC25H21F2N5O2
Molecular Weight461.47 g/mol
Exact Mass461.17
IUPAC Name5-amino-1-(3,4-difluorophenyl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
SMILESCc1ccccc1C(=O)NCc1ccc(-c2nn(-c3ccc(F)c(F)c3)c(N)c2C(N)=O)cc1
InChIInChI=1S/C25H21F2N5O2/c1-14-4-2-3-5-18(14)25(34)30-13-15-6-8-16(9-7-15)22-21(24(29)33)23(28)32(31-22)17-10-11-19(26)20(27)12-17/h2-12H,13,28H2,1H3,(H2,29,33)(H,30,34)
InChIKeyZXIHSCIWMKQUAS-UHFFFAOYSA-N
XLogP3.74
TPSA116.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(3,4-difluorophenyl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-(3,4-difluorophenyl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide (CID 157180133) is 5-amino-1-(3,4-difluorophenyl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-(3,4-difluorophenyl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-(3,4-difluorophenyl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide is Cc1ccccc1C(=O)NCc1ccc(-c2nn(-c3ccc(F)c(F)c3)c(N)c2C(N)=O)cc1.
What is the InChIKey of 5-amino-1-(3,4-difluorophenyl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide?
The InChIKey is ZXIHSCIWMKQUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N5O2/c1-14-4-2-3-5-18(14)25(34)30-13-15-6-8-16(9-7-15)22-21(24(29)33)23(28)32(31-22)17-10-11-19(26)20(27)12-17/h2-12H,13,28H2,1H3,(H2,29,33)(H,30,34).
What are the key properties of 5-amino-1-(3,4-difluorophenyl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide?
5-amino-1-(3,4-difluorophenyl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide has a molecular weight of 461.47 g/mol, XLogP of 3.74, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(3,4-difluorophenyl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 157180133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).