1-[[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]-3-methylurea

C16H16F3N5O2 — CID 86835873

IUPAC1-[[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]-3-methylurea
SMILESCNC(=O)NNC(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1C1CC1
InChIInChI=1S/C16H16F3N5O2/c1-20-15(26)23-22-14(25)12-8-21-24(13(12)9-5-6-9)11-4-2-3-10(7-11)16(17,18)19/h2-4,7-9H,5-6H2,1H3,(H,22,25)(H2,20,23,26)
InChIKeyUTZJTDKQQSPIGZ-UHFFFAOYSA-N
MW367.33 g/mol
LogP2.34
Rot. Bonds3

About 1-[[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]-3-methylurea

1-[[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]-3-methylurea (PubChem CID 86835873) has the molecular formula C16H16F3N5O2 and a molecular weight of 367.33 g/mol. Its IUPAC name is 1-[[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]-3-methylurea.

Molecular Properties

Compound Name1-[[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]-3-methylurea
PubChem CID86835873
Molecular FormulaC16H16F3N5O2
Molecular Weight367.33 g/mol
Exact Mass367.13
IUPAC Name1-[[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]-3-methylurea
SMILESCNC(=O)NNC(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1C1CC1
InChIInChI=1S/C16H16F3N5O2/c1-20-15(26)23-22-14(25)12-8-21-24(13(12)9-5-6-9)11-4-2-3-10(7-11)16(17,18)19/h2-4,7-9H,5-6H2,1H3,(H,22,25)(H2,20,23,26)
InChIKeyUTZJTDKQQSPIGZ-UHFFFAOYSA-N
XLogP2.34
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,5-dicyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 51077946
3-[[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]butanoic acid
CID 119220762
5-cyclopropyl-N-piperidin-4-yl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide;hydrochloride
CID 119385987
5-cyclopropyl-N-[(3,5-difluorophenyl)methyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 55609641
5-cyclopropyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 120944942
5-cyclopropyl-N-(3-pyrazol-1-ylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 55765982
5-cyclopropyl-N-[4-(dimethylsulfamoyl)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 112819195
5-cyclopropyl-N-methyl-N-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 52850985
[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone
CID 119414315
N-(5-acetamido-2-methoxyphenyl)-5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 112819212
2-[4-[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]piperazin-1-yl]-N-propylacetamide
CID 55606693
5-cyclopropyl-N-[3-(2-ethoxyethoxymethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 55806994

Frequently Asked Questions

What is the IUPAC name of 1-[[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]-3-methylurea?
The IUPAC name of 1-[[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]-3-methylurea (CID 86835873) is 1-[[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]-3-methylurea.
What is the SMILES notation for 1-[[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]-3-methylurea?
The canonical SMILES for 1-[[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]-3-methylurea is CNC(=O)NNC(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1C1CC1.
What is the InChIKey of 1-[[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]-3-methylurea?
The InChIKey is UTZJTDKQQSPIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5O2/c1-20-15(26)23-22-14(25)12-8-21-24(13(12)9-5-6-9)11-4-2-3-10(7-11)16(17,18)19/h2-4,7-9H,5-6H2,1H3,(H,22,25)(H2,20,23,26).
What are the key properties of 1-[[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]-3-methylurea?
1-[[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]-3-methylurea has a molecular weight of 367.33 g/mol, XLogP of 2.34, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]-3-methylurea is sourced from PubChem (CID 86835873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).