N-(3-chloro-4-fluorophenyl)-3-(3,3-dimethylbut-1-ynyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide

C20H22ClFN4O — CID 146512619

IUPACN-(3-chloro-4-fluorophenyl)-3-(3,3-dimethylbut-1-ynyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
SMILESCC1Cc2[nH]nc(C#CC(C)(C)C)c2CN1C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C20H22ClFN4O/c1-12-9-18-14(17(24-25-18)7-8-20(2,3)4)11-26(12)19(27)23-13-5-6-16(22)15(21)10-13/h5-6,10,12H,9,11H2,1-4H3,(H,23,27)(H,24,25)
InChIKeyIXMFCZRNHDJBRV-UHFFFAOYSA-N
MW388.87 g/mol
LogP4.58
Rot. Bonds1

About N-(3-chloro-4-fluorophenyl)-3-(3,3-dimethylbut-1-ynyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide

N-(3-chloro-4-fluorophenyl)-3-(3,3-dimethylbut-1-ynyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide (PubChem CID 146512619) has the molecular formula C20H22ClFN4O and a molecular weight of 388.87 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-3-(3,3-dimethylbut-1-ynyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-3-(3,3-dimethylbut-1-ynyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
PubChem CID146512619
Molecular FormulaC20H22ClFN4O
Molecular Weight388.87 g/mol
Exact Mass388.15
IUPAC NameN-(3-chloro-4-fluorophenyl)-3-(3,3-dimethylbut-1-ynyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
SMILESCC1Cc2[nH]nc(C#CC(C)(C)C)c2CN1C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C20H22ClFN4O/c1-12-9-18-14(17(24-25-18)7-8-20(2,3)4)11-26(12)19(27)23-13-5-6-16(22)15(21)10-13/h5-6,10,12H,9,11H2,1-4H3,(H,23,27)(H,24,25)
InChIKeyIXMFCZRNHDJBRV-UHFFFAOYSA-N
XLogP4.58
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.87
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-fluorophenyl)-6-methyl-3-[2-(1-methylcyclopropyl)ethynyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
CID 146512623
N-(3-cyano-4-fluorophenyl)-6-methyl-3-pyrimidin-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
CID 155778258
(6S)-N-(4-fluoro-3-methylphenyl)-6-methyl-3-thiophen-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
CID 121442882
N-(4-fluoro-3-methylphenyl)-6-methyl-3-(oxolan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
CID 121443458
N-(3-chloro-4-fluorophenyl)-6-methyl-3-(4-methyl-2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 121484605
(5R,11R)-N-(3-chloro-4-fluorophenyl)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434725
N-(3-chlorophenyl)-4-methyl-3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;N-(3-chlorophenyl)-6-methyl-3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
CID 160645736
(5R,11S)-N-(3-chloro-4-fluorophenyl)-13-(2,2-difluoroethyl)-11-(hydroxymethyl)-5-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 146670734
(6S)-N-(3-chloro-4-fluorophenyl)-3-(4-hydroxypiperidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 121484191
N-(3-chloro-4-fluorophenyl)-4-(3,5-dichloro-4-pyridinyl)-7-methyl-1,4-diazepane-1-carboxamide
CID 118068249
N-(3-cyano-4-fluorophenyl)-5-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 153499740
(5R,11R)-14,14-difluoro-N-(4-fluoro-3-isocyanophenyl)-11-(2-hydroxypropan-2-yl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 164828883

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-3-(3,3-dimethylbut-1-ynyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-3-(3,3-dimethylbut-1-ynyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide (CID 146512619) is N-(3-chloro-4-fluorophenyl)-3-(3,3-dimethylbut-1-ynyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-3-(3,3-dimethylbut-1-ynyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-3-(3,3-dimethylbut-1-ynyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide is CC1Cc2[nH]nc(C#CC(C)(C)C)c2CN1C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-3-(3,3-dimethylbut-1-ynyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide?
The InChIKey is IXMFCZRNHDJBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN4O/c1-12-9-18-14(17(24-25-18)7-8-20(2,3)4)11-26(12)19(27)23-13-5-6-16(22)15(21)10-13/h5-6,10,12H,9,11H2,1-4H3,(H,23,27)(H,24,25).
What are the key properties of N-(3-chloro-4-fluorophenyl)-3-(3,3-dimethylbut-1-ynyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide?
N-(3-chloro-4-fluorophenyl)-3-(3,3-dimethylbut-1-ynyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide has a molecular weight of 388.87 g/mol, XLogP of 4.58, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-3-(3,3-dimethylbut-1-ynyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 146512619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).