(E)-3-(1-methylpyrazol-4-yl)-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]prop-2-enamide

C17H12F3N3O3 — CID 1017815

IUPAC(E)-3-(1-methylpyrazol-4-yl)-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]prop-2-enamide
SMILESCn1cc(/C=C/C(=O)Nc2ccc3c(C(F)(F)F)cc(=O)oc3c2)cn1
InChIInChI=1S/C17H12F3N3O3/c1-23-9-10(8-21-23)2-5-15(24)22-11-3-4-12-13(17(18,19)20)7-16(25)26-14(12)6-11/h2-9H,1H3,(H,22,24)/b5-2+
InChIKeySPWRSYPWJNWVBT-GORDUTHDSA-N
MW363.30 g/mol
LogP3.20
Rot. Bonds3

About (E)-3-(1-methylpyrazol-4-yl)-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]prop-2-enamide

(E)-3-(1-methylpyrazol-4-yl)-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]prop-2-enamide (PubChem CID 1017815) has the molecular formula C17H12F3N3O3 and a molecular weight of 363.30 g/mol. Its IUPAC name is (E)-3-(1-methylpyrazol-4-yl)-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-methylpyrazol-4-yl)-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]prop-2-enamide
PubChem CID1017815
Molecular FormulaC17H12F3N3O3
Molecular Weight363.30 g/mol
Exact Mass363.08
IUPAC Name(E)-3-(1-methylpyrazol-4-yl)-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]prop-2-enamide
SMILESCn1cc(/C=C/C(=O)Nc2ccc3c(C(F)(F)F)cc(=O)oc3c2)cn1
InChIInChI=1S/C17H12F3N3O3/c1-23-9-10(8-21-23)2-5-15(24)22-11-3-4-12-13(17(18,19)20)7-16(25)26-14(12)6-11/h2-9H,1H3,(H,22,24)/b5-2+
InChIKeySPWRSYPWJNWVBT-GORDUTHDSA-N
XLogP3.20
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.30
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2H-1-Benzopyran-2-one, 7-(3-methyl-1H-pyrazol-1-yl)-3-phenyl-
CID 80122
1-methyl-4-nitro-N-[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]-1H-pyrazole-3-carboxamide
CID 1001330
4-bromo-1-methyl-N-[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]-1H-pyrazole-3-carboxamide
CID 1017906
4-chloro-2-methyl-N-(4-methyl-2-oxochromen-7-yl)pyrazole-3-carboxamide
CID 6469392
1-methyl-N-(4-methyl-2-oxo-2H-chromen-7-yl)-1H-pyrazole-5-carboxamide
CID 6467183
1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide
CID 3588369
1-ethyl-3-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide
CID 4078202
3-[3-(2,2-Difluoroethoxy)-4-methylphenyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea
CID 56823699
3-iodo-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide
CID 166634174
3-bromo-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide
CID 166634786
2-(8-methylchromeno[4,3-c]pyrazol-1(4H)-yl)-N-(4-methyl-2-oxo-2H-chromen-7-yl)acetamide
CID 20882223
N-[1-(2-methylbenzyl)-1H-pyrazol-4-yl]-2-oxo-2H-chromene-3-carboxamide
CID 1225604

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-methylpyrazol-4-yl)-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]prop-2-enamide?
The IUPAC name of (E)-3-(1-methylpyrazol-4-yl)-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]prop-2-enamide (CID 1017815) is (E)-3-(1-methylpyrazol-4-yl)-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1-methylpyrazol-4-yl)-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(1-methylpyrazol-4-yl)-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]prop-2-enamide is Cn1cc(/C=C/C(=O)Nc2ccc3c(C(F)(F)F)cc(=O)oc3c2)cn1.
What is the InChIKey of (E)-3-(1-methylpyrazol-4-yl)-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]prop-2-enamide?
The InChIKey is SPWRSYPWJNWVBT-GORDUTHDSA-N. The full InChI is InChI=1S/C17H12F3N3O3/c1-23-9-10(8-21-23)2-5-15(24)22-11-3-4-12-13(17(18,19)20)7-16(25)26-14(12)6-11/h2-9H,1H3,(H,22,24)/b5-2+.
What are the key properties of (E)-3-(1-methylpyrazol-4-yl)-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]prop-2-enamide?
(E)-3-(1-methylpyrazol-4-yl)-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]prop-2-enamide has a molecular weight of 363.30 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-methylpyrazol-4-yl)-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]prop-2-enamide is sourced from PubChem (CID 1017815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).