1-methyl-3-[5-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]-1-prop-2-enylurea

C15H16F3N5O — CID 99823227

IUPAC1-methyl-3-[5-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]-1-prop-2-enylurea
SMILESC=CCN(C)C(=O)Nc1cc(C)nn1-c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C15H16F3N5O/c1-4-7-22(3)14(24)20-13-8-10(2)21-23(13)12-6-5-11(9-19-12)15(16,17)18/h4-6,8-9H,1,7H2,2-3H3,(H,20,24)
InChIKeyWZTKZFAQJKLDNT-UHFFFAOYSA-N
MW339.32 g/mol
LogP3.24
Rot. Bonds4

About 1-methyl-3-[5-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]-1-prop-2-enylurea

1-methyl-3-[5-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]-1-prop-2-enylurea (PubChem CID 99823227) has the molecular formula C15H16F3N5O and a molecular weight of 339.32 g/mol. Its IUPAC name is 1-methyl-3-[5-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]-1-prop-2-enylurea.

Molecular Properties

Compound Name1-methyl-3-[5-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]-1-prop-2-enylurea
PubChem CID99823227
Molecular FormulaC15H16F3N5O
Molecular Weight339.32 g/mol
Exact Mass339.13
IUPAC Name1-methyl-3-[5-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]-1-prop-2-enylurea
SMILESC=CCN(C)C(=O)Nc1cc(C)nn1-c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C15H16F3N5O/c1-4-7-22(3)14(24)20-13-8-10(2)21-23(13)12-6-5-11(9-19-12)15(16,17)18/h4-6,8-9H,1,7H2,2-3H3,(H,20,24)
InChIKeyWZTKZFAQJKLDNT-UHFFFAOYSA-N
XLogP3.24
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-[methyl-[[5-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]carbamoyl]amino]propanoic acid
CID 122075538
2-[5-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]sulfanylacetic acid
CID 62409710
1-(2-fluorophenyl)-N-[5-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]pyrazole-4-carboxamide
CID 86883513
N-(5-methyl-2-phenylpyrazol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 17420505
5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-amine
CID 25248264
N-[(3,4-difluorophenyl)methyl]-N,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 47022577
N,5-dimethyl-N-(2-methylpropyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 134059010
N-[4-(diethylamino)phenyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 46581688
N-prop-2-enyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
CID 51243330
[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate
CID 55509358
N-methoxy-N,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 46577649
1-(5-methyl-2-phenylpyrazol-3-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 56844199

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[5-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]-1-prop-2-enylurea?
The IUPAC name of 1-methyl-3-[5-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]-1-prop-2-enylurea (CID 99823227) is 1-methyl-3-[5-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]-1-prop-2-enylurea.
What is the SMILES notation for 1-methyl-3-[5-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]-1-prop-2-enylurea?
The canonical SMILES for 1-methyl-3-[5-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]-1-prop-2-enylurea is C=CCN(C)C(=O)Nc1cc(C)nn1-c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 1-methyl-3-[5-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]-1-prop-2-enylurea?
The InChIKey is WZTKZFAQJKLDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N5O/c1-4-7-22(3)14(24)20-13-8-10(2)21-23(13)12-6-5-11(9-19-12)15(16,17)18/h4-6,8-9H,1,7H2,2-3H3,(H,20,24).
What are the key properties of 1-methyl-3-[5-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]-1-prop-2-enylurea?
1-methyl-3-[5-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]-1-prop-2-enylurea has a molecular weight of 339.32 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[5-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]-1-prop-2-enylurea is sourced from PubChem (CID 99823227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).