1-[3-[[(2-aminoacetyl)amino]methyl]phenyl]-N-(3-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

C21H20F3N5O4S — CID 44578432

IUPAC1-[3-[[(2-aminoacetyl)amino]methyl]phenyl]-N-(3-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCS(=O)(=O)c1cccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CNC(=O)CN)c2)c1
InChIInChI=1S/C21H20F3N5O4S/c1-34(32,33)16-7-3-5-14(9-16)27-20(31)17-10-18(21(22,23)24)28-29(17)15-6-2-4-13(8-15)12-26-19(30)11-25/h2-10H,11-12,25H2,1H3,(H,26,30)(H,27,31)
InChIKeyBVQDUPZSMQAXQU-UHFFFAOYSA-N
MW495.48 g/mol
LogP2.12
Rot. Bonds7

About 1-[3-[[(2-aminoacetyl)amino]methyl]phenyl]-N-(3-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[3-[[(2-aminoacetyl)amino]methyl]phenyl]-N-(3-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 44578432) has the molecular formula C21H20F3N5O4S and a molecular weight of 495.48 g/mol. Its IUPAC name is 1-[3-[[(2-aminoacetyl)amino]methyl]phenyl]-N-(3-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-[[(2-aminoacetyl)amino]methyl]phenyl]-N-(3-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID44578432
Molecular FormulaC21H20F3N5O4S
Molecular Weight495.48 g/mol
Exact Mass495.12
IUPAC Name1-[3-[[(2-aminoacetyl)amino]methyl]phenyl]-N-(3-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCS(=O)(=O)c1cccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CNC(=O)CN)c2)c1
InChIInChI=1S/C21H20F3N5O4S/c1-34(32,33)16-7-3-5-14(9-16)27-20(31)17-10-18(21(22,23)24)28-29(17)15-6-2-4-13(8-15)12-26-19(30)11-25/h2-10H,11-12,25H2,1H3,(H,26,30)(H,27,31)
InChIKeyBVQDUPZSMQAXQU-UHFFFAOYSA-N
XLogP2.12
TPSA136.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.48
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

Dpc-423
CID 9937921
1-[3-(aminomethyl)phenyl]-N-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 9895762
1-[3-(aminomethyl)phenyl]-3-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-pyrazole-5-carboxamide
CID 10769476
Pyrazole scaffold, 7d
CID 24893962
Pyrazole scaffold, 7b
CID 25218474
Pyrazole scaffold, 7c
CID 25218475
(S)-1-(5-((2-aminopropanamido)methyl)thiophen-2-yl)-N-benzyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 25218479
2-(3-Aminomethyl-phenyl)-5-trifluoromethyl-2H-pyrazole-3-carboxylic acid (3-fluoro-2''-sulfamoyl-biphenyl-4-yl)-amide
CID 9830932
2-(3-carbamimidoylphenyl)-5-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]pyrazole-3-carboxamide
CID 10552446
1-(3-carbamimidoylphenyl)-N-[4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 10675632
2-(2-Aminomethyl-phenyl)-5-trifluoromethyl-2H-pyrazole-3-carboxylic acid (3-fluoro-2''-methanesulfonyl-biphenyl-4-yl)-amide
CID 44366339
DPC 423 derivative, 4
CID 23648140

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(2-aminoacetyl)amino]methyl]phenyl]-N-(3-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-[[(2-aminoacetyl)amino]methyl]phenyl]-N-(3-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 44578432) is 1-[3-[[(2-aminoacetyl)amino]methyl]phenyl]-N-(3-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[3-[[(2-aminoacetyl)amino]methyl]phenyl]-N-(3-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-[[(2-aminoacetyl)amino]methyl]phenyl]-N-(3-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is CS(=O)(=O)c1cccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CNC(=O)CN)c2)c1.
What is the InChIKey of 1-[3-[[(2-aminoacetyl)amino]methyl]phenyl]-N-(3-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is BVQDUPZSMQAXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O4S/c1-34(32,33)16-7-3-5-14(9-16)27-20(31)17-10-18(21(22,23)24)28-29(17)15-6-2-4-13(8-15)12-26-19(30)11-25/h2-10H,11-12,25H2,1H3,(H,26,30)(H,27,31).
What are the key properties of 1-[3-[[(2-aminoacetyl)amino]methyl]phenyl]-N-(3-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-[[(2-aminoacetyl)amino]methyl]phenyl]-N-(3-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 495.48 g/mol, XLogP of 2.12, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(2-aminoacetyl)amino]methyl]phenyl]-N-(3-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 44578432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).