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

C25H22FN5O2 — CID 147932487

IUPAC5-amino-1-(4-fluorophenyl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
SMILESCc1ccccc1C(=O)NCc1ccc(-c2nn(-c3ccc(F)cc3)c(N)c2C(N)=O)cc1
InChIInChI=1S/C25H22FN5O2/c1-15-4-2-3-5-20(15)25(33)29-14-16-6-8-17(9-7-16)22-21(24(28)32)23(27)31(30-22)19-12-10-18(26)11-13-19/h2-13H,14,27H2,1H3,(H2,28,32)(H,29,33)
InChIKeyIKDKFBPIEYQFSU-UHFFFAOYSA-N
MW443.48 g/mol
LogP3.60
Rot. Bonds6

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

5-amino-1-(4-fluorophenyl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide (PubChem CID 147932487) has the molecular formula C25H22FN5O2 and a molecular weight of 443.48 g/mol. Its IUPAC name is 5-amino-1-(4-fluorophenyl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-(4-fluorophenyl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
PubChem CID147932487
Molecular FormulaC25H22FN5O2
Molecular Weight443.48 g/mol
Exact Mass443.18
IUPAC Name5-amino-1-(4-fluorophenyl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
SMILESCc1ccccc1C(=O)NCc1ccc(-c2nn(-c3ccc(F)cc3)c(N)c2C(N)=O)cc1
InChIInChI=1S/C25H22FN5O2/c1-15-4-2-3-5-20(15)25(33)29-14-16-6-8-17(9-7-16)22-21(24(28)32)23(27)31(30-22)19-12-10-18(26)11-13-19/h2-13H,14,27H2,1H3,(H2,28,32)(H,29,33)
InChIKeyIKDKFBPIEYQFSU-UHFFFAOYSA-N
XLogP3.60
TPSA116.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(4-fluorophenyl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-(4-fluorophenyl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide (CID 147932487) is 5-amino-1-(4-fluorophenyl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-(4-fluorophenyl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-(4-fluorophenyl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide is Cc1ccccc1C(=O)NCc1ccc(-c2nn(-c3ccc(F)cc3)c(N)c2C(N)=O)cc1.
What is the InChIKey of 5-amino-1-(4-fluorophenyl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide?
The InChIKey is IKDKFBPIEYQFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O2/c1-15-4-2-3-5-20(15)25(33)29-14-16-6-8-17(9-7-16)22-21(24(28)32)23(27)31(30-22)19-12-10-18(26)11-13-19/h2-13H,14,27H2,1H3,(H2,28,32)(H,29,33).
What are the key properties of 5-amino-1-(4-fluorophenyl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide?
5-amino-1-(4-fluorophenyl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide has a molecular weight of 443.48 g/mol, XLogP of 3.60, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(4-fluorophenyl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 147932487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).