1-phenyl-3-thiophen-2-yl-N-[2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-ylidene]pyrazole-4-carboxamide

C29H19F3N4OS — CID 2320151

IUPAC1-phenyl-3-thiophen-2-yl-N-[2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-ylidene]pyrazole-4-carboxamide
SMILESO=C(/N=C1\c2ccccc2CN1c1cccc(C(F)(F)F)c1)c1cn(-c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C29H19F3N4OS/c30-29(31,32)20-9-6-12-22(16-20)35-17-19-8-4-5-13-23(19)27(35)33-28(37)24-18-36(21-10-2-1-3-11-21)34-26(24)25-14-7-15-38-25/h1-16,18H,17H2/b33-27+
InChIKeyBPAACEVNNHFYAM-MUGXBBEHSA-N
MW528.56 g/mol
LogP7.23
Rot. Bonds4

About 1-phenyl-3-thiophen-2-yl-N-[2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-ylidene]pyrazole-4-carboxamide

1-phenyl-3-thiophen-2-yl-N-[2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-ylidene]pyrazole-4-carboxamide (PubChem CID 2320151) has the molecular formula C29H19F3N4OS and a molecular weight of 528.56 g/mol. Its IUPAC name is 1-phenyl-3-thiophen-2-yl-N-[2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-ylidene]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-phenyl-3-thiophen-2-yl-N-[2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-ylidene]pyrazole-4-carboxamide
PubChem CID2320151
Molecular FormulaC29H19F3N4OS
Molecular Weight528.56 g/mol
Exact Mass528.12
IUPAC Name1-phenyl-3-thiophen-2-yl-N-[2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-ylidene]pyrazole-4-carboxamide
SMILESO=C(/N=C1\c2ccccc2CN1c1cccc(C(F)(F)F)c1)c1cn(-c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C29H19F3N4OS/c30-29(31,32)20-9-6-12-22(16-20)35-17-19-8-4-5-13-23(19)27(35)33-28(37)24-18-36(21-10-2-1-3-11-21)34-26(24)25-14-7-15-38-25/h1-16,18H,17H2/b33-27+
InChIKeyBPAACEVNNHFYAM-MUGXBBEHSA-N
XLogP7.23
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.56
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-N-[2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-ylidene]benzamide
CID 2342968
azetidin-1-yl-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanone
CID 7677674
1-phenyl-N-[4-[(1-phenyl-3-thiophen-2-ylpyrazole-4-carbonyl)amino]butyl]-3-thiophen-2-ylpyrazole-4-carboxamide
CID 4048100
cyanomethyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 2579298
2-[3-(9H-fluoren-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetic acid
CID 11004574
N-(3-acetamidophenyl)-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 42282160
N-ethyl-N,1-diphenyl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 2308237
N-(4-fluorophenyl)-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 8745127
(4-methyl-1,4-diazepan-1-yl)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanone
CID 78769505
N-(3,4-difluorophenyl)-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 2336041
(E)-3-[3-(9H-fluoren-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enoic acid
CID 11123164
1-(3-methoxyphenyl)-3-thiophen-2-ylpyrazole-4-carboxylic acid
CID 114798384

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-thiophen-2-yl-N-[2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-ylidene]pyrazole-4-carboxamide?
The IUPAC name of 1-phenyl-3-thiophen-2-yl-N-[2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-ylidene]pyrazole-4-carboxamide (CID 2320151) is 1-phenyl-3-thiophen-2-yl-N-[2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-ylidene]pyrazole-4-carboxamide.
What is the SMILES notation for 1-phenyl-3-thiophen-2-yl-N-[2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-ylidene]pyrazole-4-carboxamide?
The canonical SMILES for 1-phenyl-3-thiophen-2-yl-N-[2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-ylidene]pyrazole-4-carboxamide is O=C(/N=C1\c2ccccc2CN1c1cccc(C(F)(F)F)c1)c1cn(-c2ccccc2)nc1-c1cccs1.
What is the InChIKey of 1-phenyl-3-thiophen-2-yl-N-[2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-ylidene]pyrazole-4-carboxamide?
The InChIKey is BPAACEVNNHFYAM-MUGXBBEHSA-N. The full InChI is InChI=1S/C29H19F3N4OS/c30-29(31,32)20-9-6-12-22(16-20)35-17-19-8-4-5-13-23(19)27(35)33-28(37)24-18-36(21-10-2-1-3-11-21)34-26(24)25-14-7-15-38-25/h1-16,18H,17H2/b33-27+.
What are the key properties of 1-phenyl-3-thiophen-2-yl-N-[2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-ylidene]pyrazole-4-carboxamide?
1-phenyl-3-thiophen-2-yl-N-[2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-ylidene]pyrazole-4-carboxamide has a molecular weight of 528.56 g/mol, XLogP of 7.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-thiophen-2-yl-N-[2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-ylidene]pyrazole-4-carboxamide is sourced from PubChem (CID 2320151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).