[5-[(4-bromobenzoyl)amino]-1-(2-cyanoethyl)-3-methylpyrazol-4-yl]-N-[3-(trifluoromethyl)phenyl]phosphonamidic acid

C21H18BrF3N5O3P — CID 167884222

IUPAC[5-[(4-bromobenzoyl)amino]-1-(2-cyanoethyl)-3-methylpyrazol-4-yl]-N-[3-(trifluoromethyl)phenyl]phosphonamidic acid
SMILESCc1nn(CCC#N)c(NC(=O)c2ccc(Br)cc2)c1P(=O)(O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H18BrF3N5O3P/c1-13-18(34(32,33)29-17-5-2-4-15(12-17)21(23,24)25)19(30(28-13)11-3-10-26)27-20(31)14-6-8-16(22)9-7-14/h2,4-9,12H,3,11H2,1H3,(H,27,31)(H2,29,32,33)
InChIKeyNZROXQCJUDLTMT-UHFFFAOYSA-N
MW556.28 g/mol
LogP5.06
Rot. Bonds7

About [5-[(4-bromobenzoyl)amino]-1-(2-cyanoethyl)-3-methylpyrazol-4-yl]-N-[3-(trifluoromethyl)phenyl]phosphonamidic acid

[5-[(4-bromobenzoyl)amino]-1-(2-cyanoethyl)-3-methylpyrazol-4-yl]-N-[3-(trifluoromethyl)phenyl]phosphonamidic acid (PubChem CID 167884222) has the molecular formula C21H18BrF3N5O3P and a molecular weight of 556.28 g/mol. Its IUPAC name is [5-[(4-bromobenzoyl)amino]-1-(2-cyanoethyl)-3-methylpyrazol-4-yl]-N-[3-(trifluoromethyl)phenyl]phosphonamidic acid.

Molecular Properties

Compound Name[5-[(4-bromobenzoyl)amino]-1-(2-cyanoethyl)-3-methylpyrazol-4-yl]-N-[3-(trifluoromethyl)phenyl]phosphonamidic acid
PubChem CID167884222
Molecular FormulaC21H18BrF3N5O3P
Molecular Weight556.28 g/mol
Exact Mass555.03
IUPAC Name[5-[(4-bromobenzoyl)amino]-1-(2-cyanoethyl)-3-methylpyrazol-4-yl]-N-[3-(trifluoromethyl)phenyl]phosphonamidic acid
SMILESCc1nn(CCC#N)c(NC(=O)c2ccc(Br)cc2)c1P(=O)(O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H18BrF3N5O3P/c1-13-18(34(32,33)29-17-5-2-4-15(12-17)21(23,24)25)19(30(28-13)11-3-10-26)27-20(31)14-6-8-16(22)9-7-14/h2,4-9,12H,3,11H2,1H3,(H,27,31)(H2,29,32,33)
InChIKeyNZROXQCJUDLTMT-UHFFFAOYSA-N
XLogP5.06
TPSA120.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.28
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(4-bromoanilino)-(diethylamino)phosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]-4-chlorobenzamide
CID 2316385
N-[4-[(4-bromoanilino)-morpholin-4-ylphosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]benzamide
CID 2319682
4-bromo-N-(2,5-dimethylpyrazol-3-yl)-2-fluorobenzamide
CID 24703410
N-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide
CID 2810235
2-bromo-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-5-fluorobenzamide
CID 47017202
4-bromo-N-(3-methyl-1-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)-1H-pyrazol-5-yl)benzamide
CID 135870139
N-[2-bromo-5-[(2-methylpyrazol-3-yl)carbamoyl]phenyl]-1-(2,6-difluorophenyl)-6-oxopyridine-3-carboxamide
CID 25116074
2-fluoro-3-[(2-fluorobenzoyl)amino]-N-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]benzamide
CID 88529379
N-[4-bromo-3-[4-[[(E,2E)-2-ethylidene-3-(trifluoromethyl)pent-3-enoyl]amino]phenyl]-1-methylpyrazol-5-yl]benzamide
CID 170596396
2-methylaniline;N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide
CID 175447487
N-[3-(4-bromophenyl)-1,4-dimethylpyrazol-5-yl]-4-(trifluoromethyl)benzamide
CID 176012331
N-[4-(5-benzamido-4-bromo-1-methylpyrazol-3-yl)phenyl]-2-(trifluoromethyl)benzamide
CID 177752582

Frequently Asked Questions

What is the IUPAC name of [5-[(4-bromobenzoyl)amino]-1-(2-cyanoethyl)-3-methylpyrazol-4-yl]-N-[3-(trifluoromethyl)phenyl]phosphonamidic acid?
The IUPAC name of [5-[(4-bromobenzoyl)amino]-1-(2-cyanoethyl)-3-methylpyrazol-4-yl]-N-[3-(trifluoromethyl)phenyl]phosphonamidic acid (CID 167884222) is [5-[(4-bromobenzoyl)amino]-1-(2-cyanoethyl)-3-methylpyrazol-4-yl]-N-[3-(trifluoromethyl)phenyl]phosphonamidic acid.
What is the SMILES notation for [5-[(4-bromobenzoyl)amino]-1-(2-cyanoethyl)-3-methylpyrazol-4-yl]-N-[3-(trifluoromethyl)phenyl]phosphonamidic acid?
The canonical SMILES for [5-[(4-bromobenzoyl)amino]-1-(2-cyanoethyl)-3-methylpyrazol-4-yl]-N-[3-(trifluoromethyl)phenyl]phosphonamidic acid is Cc1nn(CCC#N)c(NC(=O)c2ccc(Br)cc2)c1P(=O)(O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of [5-[(4-bromobenzoyl)amino]-1-(2-cyanoethyl)-3-methylpyrazol-4-yl]-N-[3-(trifluoromethyl)phenyl]phosphonamidic acid?
The InChIKey is NZROXQCJUDLTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrF3N5O3P/c1-13-18(34(32,33)29-17-5-2-4-15(12-17)21(23,24)25)19(30(28-13)11-3-10-26)27-20(31)14-6-8-16(22)9-7-14/h2,4-9,12H,3,11H2,1H3,(H,27,31)(H2,29,32,33).
What are the key properties of [5-[(4-bromobenzoyl)amino]-1-(2-cyanoethyl)-3-methylpyrazol-4-yl]-N-[3-(trifluoromethyl)phenyl]phosphonamidic acid?
[5-[(4-bromobenzoyl)amino]-1-(2-cyanoethyl)-3-methylpyrazol-4-yl]-N-[3-(trifluoromethyl)phenyl]phosphonamidic acid has a molecular weight of 556.28 g/mol, XLogP of 5.06, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-bromobenzoyl)amino]-1-(2-cyanoethyl)-3-methylpyrazol-4-yl]-N-[3-(trifluoromethyl)phenyl]phosphonamidic acid is sourced from PubChem (CID 167884222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).