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

C26H22F3N5O2 — CID 148980695

IUPAC5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
SMILESCc1ccccc1C(=O)NCc1ccc(-c2nn(-c3cccc(C(F)(F)F)c3)c(N)c2C(N)=O)cc1
InChIInChI=1S/C26H22F3N5O2/c1-15-5-2-3-8-20(15)25(36)32-14-16-9-11-17(12-10-16)22-21(24(31)35)23(30)34(33-22)19-7-4-6-18(13-19)26(27,28)29/h2-13H,14,30H2,1H3,(H2,31,35)(H,32,36)
InChIKeyPVRFNJTXNCIMGI-UHFFFAOYSA-N
MW493.49 g/mol
LogP4.48
Rot. Bonds6

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

5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (PubChem CID 148980695) has the molecular formula C26H22F3N5O2 and a molecular weight of 493.49 g/mol. Its IUPAC name is 5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
PubChem CID148980695
Molecular FormulaC26H22F3N5O2
Molecular Weight493.49 g/mol
Exact Mass493.17
IUPAC Name5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
SMILESCc1ccccc1C(=O)NCc1ccc(-c2nn(-c3cccc(C(F)(F)F)c3)c(N)c2C(N)=O)cc1
InChIInChI=1S/C26H22F3N5O2/c1-15-5-2-3-8-20(15)25(36)32-14-16-9-11-17(12-10-16)22-21(24(31)35)23(30)34(33-22)19-7-4-6-18(13-19)26(27,28)29/h2-13H,14,30H2,1H3,(H2,31,35)(H,32,36)
InChIKeyPVRFNJTXNCIMGI-UHFFFAOYSA-N
XLogP4.48
TPSA116.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.49
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (CID 148980695) is 5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is Cc1ccccc1C(=O)NCc1ccc(-c2nn(-c3cccc(C(F)(F)F)c3)c(N)c2C(N)=O)cc1.
What is the InChIKey of 5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The InChIKey is PVRFNJTXNCIMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N5O2/c1-15-5-2-3-8-20(15)25(36)32-14-16-9-11-17(12-10-16)22-21(24(31)35)23(30)34(33-22)19-7-4-6-18(13-19)26(27,28)29/h2-13H,14,30H2,1H3,(H2,31,35)(H,32,36).
What are the key properties of 5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide has a molecular weight of 493.49 g/mol, XLogP of 4.48, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 148980695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).