4-[(Z)-[3-(4-cyanophenyl)-2,5-dimethyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridin-7-ylidene]methyl]benzonitrile

C23H21N5 — CID 177391841

IUPAC4-[(Z)-[3-(4-cyanophenyl)-2,5-dimethyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridin-7-ylidene]methyl]benzonitrile
SMILESCN1C/C(=C/c2ccc(C#N)cc2)C2=NN(C)C(c3ccc(C#N)cc3)C2C1
InChIInChI=1S/C23H21N5/c1-27-14-20(11-16-3-5-17(12-24)6-4-16)22-21(15-27)23(28(2)26-22)19-9-7-18(13-25)8-10-19/h3-11,21,23H,14-15H2,1-2H3/b20-11-
InChIKeyFUBSWDSQISVFKM-JAIQZWGSSA-N
MW367.46 g/mol
LogP3.42
Rot. Bonds2

About 4-[(Z)-[3-(4-cyanophenyl)-2,5-dimethyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridin-7-ylidene]methyl]benzonitrile

4-[(Z)-[3-(4-cyanophenyl)-2,5-dimethyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridin-7-ylidene]methyl]benzonitrile (PubChem CID 177391841) has the molecular formula C23H21N5 and a molecular weight of 367.46 g/mol. Its IUPAC name is 4-[(Z)-[3-(4-cyanophenyl)-2,5-dimethyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridin-7-ylidene]methyl]benzonitrile.

Molecular Properties

Compound Name4-[(Z)-[3-(4-cyanophenyl)-2,5-dimethyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridin-7-ylidene]methyl]benzonitrile
PubChem CID177391841
Molecular FormulaC23H21N5
Molecular Weight367.46 g/mol
Exact Mass367.18
IUPAC Name4-[(Z)-[3-(4-cyanophenyl)-2,5-dimethyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridin-7-ylidene]methyl]benzonitrile
SMILESCN1C/C(=C/c2ccc(C#N)cc2)C2=NN(C)C(c3ccc(C#N)cc3)C2C1
InChIInChI=1S/C23H21N5/c1-27-14-20(11-16-3-5-17(12-24)6-4-16)22-21(15-27)23(28(2)26-22)19-9-7-18(13-25)8-10-19/h3-11,21,23H,14-15H2,1-2H3/b20-11-
InChIKeyFUBSWDSQISVFKM-JAIQZWGSSA-N
XLogP3.42
TPSA66.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.46
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,3aS,7Z)-2,5-dimethyl-3-(4-methylsulfanylphenyl)-7-[(4-methylsulfanylphenyl)methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine
CID 129437659
(3R,3aS,7E)-2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine
CID 51697411
(7E)-3-(3-chlorophenyl)-7-[(3-chlorophenyl)methylidene]-2,5-dimethyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride
CID 90668480
(3S,3aR,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-5-methyl-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine
CID 177405322
4-[(E)-[(5Z)-5-[(4-cyanophenyl)methylidene]-1-methyl-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 27112121
N,N-dimethyl-3-[5-methyl-3-phenyl-7-[[3-(trifluoromethyl)phenyl]methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridin-2-yl]propan-1-amine
CID 157301618
4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[2-(methylamino)ethyl]-4-oxopiperidin-3-yl]methyl]benzonitrile
CID 153340435
4-[(E)-2-(1-methylpiperidin-4-yl)ethenyl]benzonitrile
CID 144554606
4-[(E)-[(5Z)-5-[(4-cyanophenyl)methylidene]-4-oxooxan-3-ylidene]methyl]benzonitrile
CID 75533680
1-[(7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
CID 56697609
(8E)-2-amino-4-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methylidene]-6-methyl-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 5470908
(4R)-2-amino-4-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methylidene]-6-methyl-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 1266308

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[3-(4-cyanophenyl)-2,5-dimethyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridin-7-ylidene]methyl]benzonitrile?
The IUPAC name of 4-[(Z)-[3-(4-cyanophenyl)-2,5-dimethyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridin-7-ylidene]methyl]benzonitrile (CID 177391841) is 4-[(Z)-[3-(4-cyanophenyl)-2,5-dimethyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridin-7-ylidene]methyl]benzonitrile.
What is the SMILES notation for 4-[(Z)-[3-(4-cyanophenyl)-2,5-dimethyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridin-7-ylidene]methyl]benzonitrile?
The canonical SMILES for 4-[(Z)-[3-(4-cyanophenyl)-2,5-dimethyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridin-7-ylidene]methyl]benzonitrile is CN1C/C(=C/c2ccc(C#N)cc2)C2=NN(C)C(c3ccc(C#N)cc3)C2C1.
What is the InChIKey of 4-[(Z)-[3-(4-cyanophenyl)-2,5-dimethyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridin-7-ylidene]methyl]benzonitrile?
The InChIKey is FUBSWDSQISVFKM-JAIQZWGSSA-N. The full InChI is InChI=1S/C23H21N5/c1-27-14-20(11-16-3-5-17(12-24)6-4-16)22-21(15-27)23(28(2)26-22)19-9-7-18(13-25)8-10-19/h3-11,21,23H,14-15H2,1-2H3/b20-11-.
What are the key properties of 4-[(Z)-[3-(4-cyanophenyl)-2,5-dimethyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridin-7-ylidene]methyl]benzonitrile?
4-[(Z)-[3-(4-cyanophenyl)-2,5-dimethyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridin-7-ylidene]methyl]benzonitrile has a molecular weight of 367.46 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[3-(4-cyanophenyl)-2,5-dimethyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridin-7-ylidene]methyl]benzonitrile is sourced from PubChem (CID 177391841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).