(3R,3aR,7E)-7-benzylidene-5-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine-2-carboxamide

C21H22N4O — CID 101042963

IUPAC(3R,3aR,7E)-7-benzylidene-5-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine-2-carboxamide
SMILESCN1C/C(=C\c2ccccc2)C2=NN(C(N)=O)[C@@H](c3ccccc3)[C@H]2C1
InChIInChI=1S/C21H22N4O/c1-24-13-17(12-15-8-4-2-5-9-15)19-18(14-24)20(25(23-19)21(22)26)16-10-6-3-7-11-16/h2-12,18,20H,13-14H2,1H3,(H2,22,26)/b17-12+/t18-,20-/m0/s1
InChIKeyKYZSMZYJKOZNJZ-PUKKJSDOSA-N
MW346.43 g/mol
LogP3.12
Rot. Bonds2

About (3R,3aR,7E)-7-benzylidene-5-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine-2-carboxamide

(3R,3aR,7E)-7-benzylidene-5-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine-2-carboxamide (PubChem CID 101042963) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is (3R,3aR,7E)-7-benzylidene-5-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name(3R,3aR,7E)-7-benzylidene-5-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine-2-carboxamide
PubChem CID101042963
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name(3R,3aR,7E)-7-benzylidene-5-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine-2-carboxamide
SMILESCN1C/C(=C\c2ccccc2)C2=NN(C(N)=O)[C@@H](c3ccccc3)[C@H]2C1
InChIInChI=1S/C21H22N4O/c1-24-13-17(12-15-8-4-2-5-9-15)19-18(14-24)20(25(23-19)21(22)26)16-10-6-3-7-11-16/h2-12,18,20H,13-14H2,1H3,(H2,22,26)/b17-12+/t18-,20-/m0/s1
InChIKeyKYZSMZYJKOZNJZ-PUKKJSDOSA-N
XLogP3.12
TPSA61.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
CID 7290470
1-[(3S,3aS)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
CID 7072689
(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
(3S,3aS,7Z)-2,5-dimethyl-3-(4-methylsulfanylphenyl)-7-[(4-methylsulfanylphenyl)methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine
CID 129437659
(7E)-7-benzylidene-5-methyl-3-phenyl-3,3a,4,6-tetrahydro-2H-pyrazolo[4,3-c]pyridine;hydrochloride
CID 90668464
(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
4-[(Z)-[3-(4-cyanophenyl)-2,5-dimethyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridin-7-ylidene]methyl]benzonitrile
CID 177391841
(7E)-3-(3-chlorophenyl)-7-[(3-chlorophenyl)methylidene]-2,5-dimethyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride
CID 90668480
(7E)-7-benzylidene-5-butyl-2-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride
CID 90668466
[2-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] acetate
CID 9119320
(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carboxamide
CID 46859161
1-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(ethylamino)ethanone
CID 7987340

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,7E)-7-benzylidene-5-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine-2-carboxamide?
The IUPAC name of (3R,3aR,7E)-7-benzylidene-5-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine-2-carboxamide (CID 101042963) is (3R,3aR,7E)-7-benzylidene-5-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine-2-carboxamide.
What is the SMILES notation for (3R,3aR,7E)-7-benzylidene-5-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine-2-carboxamide?
The canonical SMILES for (3R,3aR,7E)-7-benzylidene-5-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine-2-carboxamide is CN1C/C(=C\c2ccccc2)C2=NN(C(N)=O)[C@@H](c3ccccc3)[C@H]2C1.
What is the InChIKey of (3R,3aR,7E)-7-benzylidene-5-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine-2-carboxamide?
The InChIKey is KYZSMZYJKOZNJZ-PUKKJSDOSA-N. The full InChI is InChI=1S/C21H22N4O/c1-24-13-17(12-15-8-4-2-5-9-15)19-18(14-24)20(25(23-19)21(22)26)16-10-6-3-7-11-16/h2-12,18,20H,13-14H2,1H3,(H2,22,26)/b17-12+/t18-,20-/m0/s1.
What are the key properties of (3R,3aR,7E)-7-benzylidene-5-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine-2-carboxamide?
(3R,3aR,7E)-7-benzylidene-5-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine-2-carboxamide has a molecular weight of 346.43 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,7E)-7-benzylidene-5-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 101042963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).