4-[[3-[(2-methylphenyl)carbamoylamino]phenyl]methylamino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid

C21H21F3N6O4 — CID 24954171

IUPAC4-[[3-[(2-methylphenyl)carbamoylamino]phenyl]methylamino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1NC(=O)Nc1cccc(CNc2cn[nH]c2C(N)=O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20N6O2.C2HF3O2/c1-12-5-2-3-8-15(12)24-19(27)23-14-7-4-6-13(9-14)10-21-16-11-22-25-17(16)18(20)26;3-2(4,5)1(6)7/h2-9,11,21H,10H2,1H3,(H2,20,26)(H,22,25)(H2,23,24,27);(H,6,7)
InChIKeyWHETZVODJIDQPG-UHFFFAOYSA-N
MW478.43 g/mol
LogP3.71
Rot. Bonds6

About 4-[[3-[(2-methylphenyl)carbamoylamino]phenyl]methylamino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid

4-[[3-[(2-methylphenyl)carbamoylamino]phenyl]methylamino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 24954171) has the molecular formula C21H21F3N6O4 and a molecular weight of 478.43 g/mol. Its IUPAC name is 4-[[3-[(2-methylphenyl)carbamoylamino]phenyl]methylamino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[3-[(2-methylphenyl)carbamoylamino]phenyl]methylamino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID24954171
Molecular FormulaC21H21F3N6O4
Molecular Weight478.43 g/mol
Exact Mass478.16
IUPAC Name4-[[3-[(2-methylphenyl)carbamoylamino]phenyl]methylamino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1NC(=O)Nc1cccc(CNc2cn[nH]c2C(N)=O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20N6O2.C2HF3O2/c1-12-5-2-3-8-15(12)24-19(27)23-14-7-4-6-13(9-14)10-21-16-11-22-25-17(16)18(20)26;3-2(4,5)1(6)7/h2-9,11,21H,10H2,1H3,(H2,20,26)(H,22,25)(H2,23,24,27);(H,6,7)
InChIKeyWHETZVODJIDQPG-UHFFFAOYSA-N
XLogP3.71
TPSA162.23 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.43
LogP ≤ 53.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[3-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 24953129
3-[[3-[[(5-carbamoyl-1H-pyrazol-4-yl)amino]methyl]phenyl]carbamoylamino]benzoic acid
CID 68801355
[3-[[(5-carbamoyl-1H-pyrazol-4-yl)amino]methyl]phenyl] N-phenylcarbamate;2,2,2-trifluoroacetic acid
CID 25064579
2-[[3-(phenylcarbamoylamino)phenyl]methylamino]benzamide
CID 171062567
1-(2-methylphenyl)-3-[3-[(2-methylphenyl)carbamoylamino]phenyl]urea
CID 1110848
1-(2-chloro-5-methylphenyl)-3-[3-[[(5-formyl-1H-pyrazol-4-yl)amino]methyl]phenyl]urea
CID 88911501
2-(benzylamino)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 143812928
1-(2-fluorophenyl)-3-[3-(methylaminomethyl)phenyl]urea
CID 43602491
[3-[(2-methylphenyl)carbamoylamino]phenyl]chloranium
CID 148876031
4-methyl-3-(phenylcarbamoylamino)benzamide
CID 110472244
N-[3-[(2-ethoxyanilino)methyl]phenyl]-2,2,2-trifluoroacetamide
CID 113225288
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-methylphenyl)urea
CID 16654156

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(2-methylphenyl)carbamoylamino]phenyl]methylamino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[3-[(2-methylphenyl)carbamoylamino]phenyl]methylamino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 24954171) is 4-[[3-[(2-methylphenyl)carbamoylamino]phenyl]methylamino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[3-[(2-methylphenyl)carbamoylamino]phenyl]methylamino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[3-[(2-methylphenyl)carbamoylamino]phenyl]methylamino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid is Cc1ccccc1NC(=O)Nc1cccc(CNc2cn[nH]c2C(N)=O)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[3-[(2-methylphenyl)carbamoylamino]phenyl]methylamino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is WHETZVODJIDQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2.C2HF3O2/c1-12-5-2-3-8-15(12)24-19(27)23-14-7-4-6-13(9-14)10-21-16-11-22-25-17(16)18(20)26;3-2(4,5)1(6)7/h2-9,11,21H,10H2,1H3,(H2,20,26)(H,22,25)(H2,23,24,27);(H,6,7).
What are the key properties of 4-[[3-[(2-methylphenyl)carbamoylamino]phenyl]methylamino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?
4-[[3-[(2-methylphenyl)carbamoylamino]phenyl]methylamino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 478.43 g/mol, XLogP of 3.71, 6 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(2-methylphenyl)carbamoylamino]phenyl]methylamino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24954171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).