2-methoxy-3-[2-(4-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile

C25H23F3N4O4 — CID 118478948

IUPAC2-methoxy-3-[2-(4-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
SMILESCOc1ccc(-n2cc3c(n2)CCN(C(=O)c2c(OC(C)C(F)(F)F)ccc(C#N)c2OC)C3)cc1
InChIInChI=1S/C25H23F3N4O4/c1-15(25(26,27)28)36-21-9-4-16(12-29)23(35-3)22(21)24(33)31-11-10-20-17(13-31)14-32(30-20)18-5-7-19(34-2)8-6-18/h4-9,14-15H,10-11,13H2,1-3H3
InChIKeyKOUGEEGLVRCVID-UHFFFAOYSA-N
MW500.48 g/mol
LogP4.29
Rot. Bonds6

About 2-methoxy-3-[2-(4-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile

2-methoxy-3-[2-(4-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile (PubChem CID 118478948) has the molecular formula C25H23F3N4O4 and a molecular weight of 500.48 g/mol. Its IUPAC name is 2-methoxy-3-[2-(4-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile.

Molecular Properties

Compound Name2-methoxy-3-[2-(4-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
PubChem CID118478948
Molecular FormulaC25H23F3N4O4
Molecular Weight500.48 g/mol
Exact Mass500.17
IUPAC Name2-methoxy-3-[2-(4-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
SMILESCOc1ccc(-n2cc3c(n2)CCN(C(=O)c2c(OC(C)C(F)(F)F)ccc(C#N)c2OC)C3)cc1
InChIInChI=1S/C25H23F3N4O4/c1-15(25(26,27)28)36-21-9-4-16(12-29)23(35-3)22(21)24(33)31-11-10-20-17(13-31)14-32(30-20)18-5-7-19(34-2)8-6-18/h4-9,14-15H,10-11,13H2,1-3H3
InChIKeyKOUGEEGLVRCVID-UHFFFAOYSA-N
XLogP4.29
TPSA89.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.48
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2-Phenyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-propan-2-yloxybenzonitrile
CID 118479161
3-[2-(2-methylpyridin-4-yl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
CID 118479305
3-[2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
CID 118479354
[2-Methoxy-4-(trifluoromethoxy)phenyl]-(1-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 54670469
[4-Methoxy-2-(trifluoromethoxy)phenyl]-(1-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 58551681
8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-5,7-dimethoxy-2-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]chromen-4-one
CID 69972488
(3Z)-7-[(1-phenylpyrazol-4-yl)methoxy]-3-[[3-(trifluoromethyl)phenyl]methylidene]chromen-4-one
CID 117941170
(3E)-7-[(1-phenylpyrazol-4-yl)methoxy]-3-[[3-(trifluoromethyl)phenyl]methylidene]chromen-4-one
CID 117941171
7-[(1-Phenylpyrazol-4-yl)methoxy]-3-[[3-(trifluoromethyl)phenyl]methyl]chromen-4-one
CID 117941314
4-(1,1-Difluoropropan-2-yloxy)-3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]benzonitrile
CID 118469312
3-[2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzamide
CID 118469370
2-fluoro-3-[2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
CID 118469508

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-[2-(4-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile?
The IUPAC name of 2-methoxy-3-[2-(4-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile (CID 118478948) is 2-methoxy-3-[2-(4-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile.
What is the SMILES notation for 2-methoxy-3-[2-(4-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile?
The canonical SMILES for 2-methoxy-3-[2-(4-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile is COc1ccc(-n2cc3c(n2)CCN(C(=O)c2c(OC(C)C(F)(F)F)ccc(C#N)c2OC)C3)cc1.
What is the InChIKey of 2-methoxy-3-[2-(4-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile?
The InChIKey is KOUGEEGLVRCVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O4/c1-15(25(26,27)28)36-21-9-4-16(12-29)23(35-3)22(21)24(33)31-11-10-20-17(13-31)14-32(30-20)18-5-7-19(34-2)8-6-18/h4-9,14-15H,10-11,13H2,1-3H3.
What are the key properties of 2-methoxy-3-[2-(4-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile?
2-methoxy-3-[2-(4-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile has a molecular weight of 500.48 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-[2-(4-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile is sourced from PubChem (CID 118478948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).