4-[1-[(2E,4Z)-4-chloro-5-fluorohexa-2,4-dien-2-yl]-5-[3-chloro-5-(trifluoromethoxy)phenyl]pyrazol-3-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one

C23H16Cl2F4N4O2 — CID 144572913

IUPAC4-[1-[(2E,4Z)-4-chloro-5-fluorohexa-2,4-dien-2-yl]-5-[3-chloro-5-(trifluoromethoxy)phenyl]pyrazol-3-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one
SMILESC/C(F)=C(Cl)\C=C(/C)n1nc(-c2nccc3c2CNC3=O)cc1-c1cc(Cl)cc(OC(F)(F)F)c1
InChIInChI=1S/C23H16Cl2F4N4O2/c1-11(5-18(25)12(2)26)33-20(13-6-14(24)8-15(7-13)35-23(27,28)29)9-19(32-33)21-17-10-31-22(34)16(17)3-4-30-21/h3-9H,10H2,1-2H3,(H,31,34)/b11-5+,18-12-
InChIKeyPEVQNCCTZFGUCQ-KJAPQUDMSA-N
MW527.31 g/mol
LogP6.71
Rot. Bonds5

About 4-[1-[(2E,4Z)-4-chloro-5-fluorohexa-2,4-dien-2-yl]-5-[3-chloro-5-(trifluoromethoxy)phenyl]pyrazol-3-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one

4-[1-[(2E,4Z)-4-chloro-5-fluorohexa-2,4-dien-2-yl]-5-[3-chloro-5-(trifluoromethoxy)phenyl]pyrazol-3-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one (PubChem CID 144572913) has the molecular formula C23H16Cl2F4N4O2 and a molecular weight of 527.31 g/mol. Its IUPAC name is 4-[1-[(2E,4Z)-4-chloro-5-fluorohexa-2,4-dien-2-yl]-5-[3-chloro-5-(trifluoromethoxy)phenyl]pyrazol-3-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

Compound Name4-[1-[(2E,4Z)-4-chloro-5-fluorohexa-2,4-dien-2-yl]-5-[3-chloro-5-(trifluoromethoxy)phenyl]pyrazol-3-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one
PubChem CID144572913
Molecular FormulaC23H16Cl2F4N4O2
Molecular Weight527.31 g/mol
Exact Mass526.06
IUPAC Name4-[1-[(2E,4Z)-4-chloro-5-fluorohexa-2,4-dien-2-yl]-5-[3-chloro-5-(trifluoromethoxy)phenyl]pyrazol-3-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one
SMILESC/C(F)=C(Cl)\C=C(/C)n1nc(-c2nccc3c2CNC3=O)cc1-c1cc(Cl)cc(OC(F)(F)F)c1
InChIInChI=1S/C23H16Cl2F4N4O2/c1-11(5-18(25)12(2)26)33-20(13-6-14(24)8-15(7-13)35-23(27,28)29)9-19(32-33)21-17-10-31-22(34)16(17)3-4-30-21/h3-9H,10H2,1-2H3,(H,31,34)/b11-5+,18-12-
InChIKeyPEVQNCCTZFGUCQ-KJAPQUDMSA-N
XLogP6.71
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.31
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[5-[3-chloro-5-(difluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-1-carbaldehyde
CID 175302446
(3S)-N-[1-(4-chlorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 89476956
1-[4-(3-chlorophenyl)-5-[3-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]imidazolidin-4-one
CID 46833795
4-[5-(3-chloro-5-fluorophenyl)-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-1-carbaldehyde
CID 174823832
3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,4-dimethyl-1,2,4-triazol-4-ium
CID 123237456
2-[3-chloro-2-[3-(trifluoromethoxy)phenyl]-4-pyridinyl]acetic acid
CID 134625724
(2R,5S)-2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride
CID 118294024
4-fluoro-2,3-dihydropyrrolo[3,4-c]pyridin-1-one
CID 130116159
4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-isoindole-1-carbaldehyde
CID 174823427
methyl 3-(4-chlorophenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate
CID 175820685
methyl 1-methyl-4-[3-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate
CID 170457620
3-(3,5-dichlorophenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-amine
CID 58186760

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2E,4Z)-4-chloro-5-fluorohexa-2,4-dien-2-yl]-5-[3-chloro-5-(trifluoromethoxy)phenyl]pyrazol-3-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one?
The IUPAC name of 4-[1-[(2E,4Z)-4-chloro-5-fluorohexa-2,4-dien-2-yl]-5-[3-chloro-5-(trifluoromethoxy)phenyl]pyrazol-3-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one (CID 144572913) is 4-[1-[(2E,4Z)-4-chloro-5-fluorohexa-2,4-dien-2-yl]-5-[3-chloro-5-(trifluoromethoxy)phenyl]pyrazol-3-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one.
What is the SMILES notation for 4-[1-[(2E,4Z)-4-chloro-5-fluorohexa-2,4-dien-2-yl]-5-[3-chloro-5-(trifluoromethoxy)phenyl]pyrazol-3-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one?
The canonical SMILES for 4-[1-[(2E,4Z)-4-chloro-5-fluorohexa-2,4-dien-2-yl]-5-[3-chloro-5-(trifluoromethoxy)phenyl]pyrazol-3-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one is C/C(F)=C(Cl)\C=C(/C)n1nc(-c2nccc3c2CNC3=O)cc1-c1cc(Cl)cc(OC(F)(F)F)c1.
What is the InChIKey of 4-[1-[(2E,4Z)-4-chloro-5-fluorohexa-2,4-dien-2-yl]-5-[3-chloro-5-(trifluoromethoxy)phenyl]pyrazol-3-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one?
The InChIKey is PEVQNCCTZFGUCQ-KJAPQUDMSA-N. The full InChI is InChI=1S/C23H16Cl2F4N4O2/c1-11(5-18(25)12(2)26)33-20(13-6-14(24)8-15(7-13)35-23(27,28)29)9-19(32-33)21-17-10-31-22(34)16(17)3-4-30-21/h3-9H,10H2,1-2H3,(H,31,34)/b11-5+,18-12-.
What are the key properties of 4-[1-[(2E,4Z)-4-chloro-5-fluorohexa-2,4-dien-2-yl]-5-[3-chloro-5-(trifluoromethoxy)phenyl]pyrazol-3-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one?
4-[1-[(2E,4Z)-4-chloro-5-fluorohexa-2,4-dien-2-yl]-5-[3-chloro-5-(trifluoromethoxy)phenyl]pyrazol-3-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one has a molecular weight of 527.31 g/mol, XLogP of 6.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2E,4Z)-4-chloro-5-fluorohexa-2,4-dien-2-yl]-5-[3-chloro-5-(trifluoromethoxy)phenyl]pyrazol-3-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 144572913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).