3-phenyl-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one;3-phenylpropanoic acid;3-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

C42H44N6O3 — CID 161221963

IUPAC3-phenyl-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one;3-phenylpropanoic acid;3-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine
SMILESO=C(CCc1ccccc1)N1CCc2[nH]nc(-c3ccccc3)c2C1.O=C(O)CCc1ccccc1.c1ccc(-c2n[nH]c3c2CNCC3)cc1
InChIInChI=1S/C21H21N3O.C12H13N3.C9H10O2/c25-20(12-11-16-7-3-1-4-8-16)24-14-13-19-18(15-24)21(23-22-19)17-9-5-2-6-10-17;1-2-4-9(5-3-1)12-10-8-13-7-6-11(10)14-15-12;10-9(11)7-6-8-4-2-1-3-5-8/h1-10H,11-15H2,(H,22,23);1-5,13H,6-8H2,(H,14,15);1-5H,6-7H2,(H,10,11)
InChIKeyUXQAYNVCMKTXGV-UHFFFAOYSA-N
MW680.85 g/mol
LogP7.02
Rot. Bonds8

About 3-phenyl-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one;3-phenylpropanoic acid;3-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

3-phenyl-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one;3-phenylpropanoic acid;3-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine (PubChem CID 161221963) has the molecular formula C42H44N6O3 and a molecular weight of 680.85 g/mol. Its IUPAC name is 3-phenyl-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one;3-phenylpropanoic acid;3-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name3-phenyl-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one;3-phenylpropanoic acid;3-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine
PubChem CID161221963
Molecular FormulaC42H44N6O3
Molecular Weight680.85 g/mol
Exact Mass680.35
IUPAC Name3-phenyl-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one;3-phenylpropanoic acid;3-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine
SMILESO=C(CCc1ccccc1)N1CCc2[nH]nc(-c3ccccc3)c2C1.O=C(O)CCc1ccccc1.c1ccc(-c2n[nH]c3c2CNCC3)cc1
InChIInChI=1S/C21H21N3O.C12H13N3.C9H10O2/c25-20(12-11-16-7-3-1-4-8-16)24-14-13-19-18(15-24)21(23-22-19)17-9-5-2-6-10-17;1-2-4-9(5-3-1)12-10-8-13-7-6-11(10)14-15-12;10-9(11)7-6-8-4-2-1-3-5-8/h1-10H,11-15H2,(H,22,23);1-5,13H,6-8H2,(H,14,15);1-5H,6-7H2,(H,10,11)
InChIKeyUXQAYNVCMKTXGV-UHFFFAOYSA-N
XLogP7.02
TPSA127.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.85
LogP ≤ 57.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3-phenyl-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one;3-phenylpropanoic acid;3-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine with MolForge

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Related Compounds

3-(4-chlorophenyl)-1-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one
CID 108725988
3-cyclohexa-1,5-dien-1-yl-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one
CID 145116772
1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-pyrimidin-4-yloxyethanone
CID 121442732
4-(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)benzoic acid
CID 110540362
2-(4-methylphenoxy)-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone
CID 121442780
N,3-diphenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
CID 121435107
1-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-phenoxybutan-1-one
CID 108750234
(4-phenyl-1H-imidazol-5-yl)-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)methanone
CID 56754225
2-[2-oxo-2-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethoxy]benzonitrile
CID 121442756
furan-3-yl-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)methanone
CID 53185455
(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-thiophen-3-ylmethanone
CID 42513893
oxolan-3-yl-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)methanone
CID 45233016

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one;3-phenylpropanoic acid;3-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine?
The IUPAC name of 3-phenyl-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one;3-phenylpropanoic acid;3-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine (CID 161221963) is 3-phenyl-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one;3-phenylpropanoic acid;3-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine.
What is the SMILES notation for 3-phenyl-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one;3-phenylpropanoic acid;3-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine?
The canonical SMILES for 3-phenyl-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one;3-phenylpropanoic acid;3-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine is O=C(CCc1ccccc1)N1CCc2[nH]nc(-c3ccccc3)c2C1.O=C(O)CCc1ccccc1.c1ccc(-c2n[nH]c3c2CNCC3)cc1.
What is the InChIKey of 3-phenyl-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one;3-phenylpropanoic acid;3-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine?
The InChIKey is UXQAYNVCMKTXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O.C12H13N3.C9H10O2/c25-20(12-11-16-7-3-1-4-8-16)24-14-13-19-18(15-24)21(23-22-19)17-9-5-2-6-10-17;1-2-4-9(5-3-1)12-10-8-13-7-6-11(10)14-15-12;10-9(11)7-6-8-4-2-1-3-5-8/h1-10H,11-15H2,(H,22,23);1-5,13H,6-8H2,(H,14,15);1-5H,6-7H2,(H,10,11).
What are the key properties of 3-phenyl-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one;3-phenylpropanoic acid;3-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine?
3-phenyl-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one;3-phenylpropanoic acid;3-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine has a molecular weight of 680.85 g/mol, XLogP of 7.02, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one;3-phenylpropanoic acid;3-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine is sourced from PubChem (CID 161221963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).