1-methyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrazole-5-carboxamide

C13H12F3N5O2 — CID 17381795

IUPAC1-methyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrazole-5-carboxamide
SMILESCn1ncc(NC(=O)Nc2cccc(C(F)(F)F)c2)c1C(N)=O
InChIInChI=1S/C13H12F3N5O2/c1-21-10(11(17)22)9(6-18-21)20-12(23)19-8-4-2-3-7(5-8)13(14,15)16/h2-6H,1H3,(H2,17,22)(H2,19,20,23)
InChIKeyYPQTZGLKOJSNKX-UHFFFAOYSA-N
MW327.27 g/mol
LogP2.18
Rot. Bonds3

About 1-methyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrazole-5-carboxamide

1-methyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrazole-5-carboxamide (PubChem CID 17381795) has the molecular formula C13H12F3N5O2 and a molecular weight of 327.27 g/mol. Its IUPAC name is 1-methyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-methyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrazole-5-carboxamide
PubChem CID17381795
Molecular FormulaC13H12F3N5O2
Molecular Weight327.27 g/mol
Exact Mass327.09
IUPAC Name1-methyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrazole-5-carboxamide
SMILESCn1ncc(NC(=O)Nc2cccc(C(F)(F)F)c2)c1C(N)=O
InChIInChI=1S/C13H12F3N5O2/c1-21-10(11(17)22)9(6-18-21)20-12(23)19-8-4-2-3-7(5-8)13(14,15)16/h2-6H,1H3,(H2,17,22)(H2,19,20,23)
InChIKeyYPQTZGLKOJSNKX-UHFFFAOYSA-N
XLogP2.18
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-methyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrazole-5-carboxylate
CID 19449798
1-(1-methylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 47264322
1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19326759
1-(3-amino-4-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 63063127
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620
4-[(3-chlorophenyl)carbamoylamino]-1-methylpyrazole-5-carboxylic acid
CID 19447892
1-(2-sulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 108886280
1-[3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]urea
CID 2305670
1-[3-(4-fluoro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 11654406
1-(2,5-dimethylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 4101764
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 4173499
1-(5-methylnaphthalen-1-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 170254167

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrazole-5-carboxamide?
The IUPAC name of 1-methyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrazole-5-carboxamide (CID 17381795) is 1-methyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrazole-5-carboxamide.
What is the SMILES notation for 1-methyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrazole-5-carboxamide?
The canonical SMILES for 1-methyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrazole-5-carboxamide is Cn1ncc(NC(=O)Nc2cccc(C(F)(F)F)c2)c1C(N)=O.
What is the InChIKey of 1-methyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrazole-5-carboxamide?
The InChIKey is YPQTZGLKOJSNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N5O2/c1-21-10(11(17)22)9(6-18-21)20-12(23)19-8-4-2-3-7(5-8)13(14,15)16/h2-6H,1H3,(H2,17,22)(H2,19,20,23).
What are the key properties of 1-methyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrazole-5-carboxamide?
1-methyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrazole-5-carboxamide has a molecular weight of 327.27 g/mol, XLogP of 2.18, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrazole-5-carboxamide is sourced from PubChem (CID 17381795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).