N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-5-(3-chloro-4-methoxyphenyl)-1H-pyrazole-4-carboxamide

C21H27ClN4O2 — CID 91638168

IUPACN-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-5-(3-chloro-4-methoxyphenyl)-1H-pyrazole-4-carboxamide
SMILESCOc1ccc(-c2[nH]ncc2C(=O)NCC2CCCN3CCCCC23)cc1Cl
InChIInChI=1S/C21H27ClN4O2/c1-28-19-8-7-14(11-17(19)22)20-16(13-24-25-20)21(27)23-12-15-5-4-10-26-9-3-2-6-18(15)26/h7-8,11,13,15,18H,2-6,9-10,12H2,1H3,(H,23,27)(H,24,25)
InChIKeyLNQHBBQGMXBOHP-UHFFFAOYSA-N
MW402.93 g/mol
LogP3.73
Rot. Bonds5

About N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-5-(3-chloro-4-methoxyphenyl)-1H-pyrazole-4-carboxamide

N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-5-(3-chloro-4-methoxyphenyl)-1H-pyrazole-4-carboxamide (PubChem CID 91638168) has the molecular formula C21H27ClN4O2 and a molecular weight of 402.93 g/mol. Its IUPAC name is N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-5-(3-chloro-4-methoxyphenyl)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-5-(3-chloro-4-methoxyphenyl)-1H-pyrazole-4-carboxamide
PubChem CID91638168
Molecular FormulaC21H27ClN4O2
Molecular Weight402.93 g/mol
Exact Mass402.18
IUPAC NameN-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-5-(3-chloro-4-methoxyphenyl)-1H-pyrazole-4-carboxamide
SMILESCOc1ccc(-c2[nH]ncc2C(=O)NCC2CCCN3CCCCC23)cc1Cl
InChIInChI=1S/C21H27ClN4O2/c1-28-19-8-7-14(11-17(19)22)20-16(13-24-25-20)21(27)23-12-15-5-4-10-26-9-3-2-6-18(15)26/h7-8,11,13,15,18H,2-6,9-10,12H2,1H3,(H,23,27)(H,24,25)
InChIKeyLNQHBBQGMXBOHP-UHFFFAOYSA-N
XLogP3.73
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-5-(3-chloro-4-methoxyphenyl)-1H-pyrazole-4-carboxamide with MolForge

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Related Compounds

N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-(3,4-dimethoxyphenyl)-1H-pyrazole-4-carboxamide
CID 99995885
N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-(3,4-dimethoxyphenyl)-1H-pyrazole-4-carboxamide
CID 100906393
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-(4-fluorophenyl)-1H-pyrazole-4-carboxamide
CID 99989836
N-(cyclohexylmethyl)-5-(3,4-dimethoxyphenyl)-1H-pyrazole-4-carboxamide
CID 71824298
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-methoxy-5-methylsulfonylbenzamide
CID 10523842
4-amino-5-chloro-N-[[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl]-2-methoxybenzamide;dihydrochloride
CID 18643698
4-acetamido-5-chloro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl)-2-methoxybenzamide
CID 15095971
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-4,7-dimethoxy-1H-indole-2-carboxamide
CID 162960612
5-(3-chloro-4-ethoxyphenyl)-N-cyclohexyl-1H-pyrazole-4-carboxamide
CID 71824281
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-(dimethylamino)-2-methoxy-5-nitrobenzamide
CID 10500609
N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(2,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 124861701
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5,6-dimethoxy-1H-indole-2-carboxamide
CID 91636949

Frequently Asked Questions

What is the IUPAC name of N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-5-(3-chloro-4-methoxyphenyl)-1H-pyrazole-4-carboxamide?
The IUPAC name of N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-5-(3-chloro-4-methoxyphenyl)-1H-pyrazole-4-carboxamide (CID 91638168) is N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-5-(3-chloro-4-methoxyphenyl)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-5-(3-chloro-4-methoxyphenyl)-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-5-(3-chloro-4-methoxyphenyl)-1H-pyrazole-4-carboxamide is COc1ccc(-c2[nH]ncc2C(=O)NCC2CCCN3CCCCC23)cc1Cl.
What is the InChIKey of N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-5-(3-chloro-4-methoxyphenyl)-1H-pyrazole-4-carboxamide?
The InChIKey is LNQHBBQGMXBOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O2/c1-28-19-8-7-14(11-17(19)22)20-16(13-24-25-20)21(27)23-12-15-5-4-10-26-9-3-2-6-18(15)26/h7-8,11,13,15,18H,2-6,9-10,12H2,1H3,(H,23,27)(H,24,25).
What are the key properties of N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-5-(3-chloro-4-methoxyphenyl)-1H-pyrazole-4-carboxamide?
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-5-(3-chloro-4-methoxyphenyl)-1H-pyrazole-4-carboxamide has a molecular weight of 402.93 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-5-(3-chloro-4-methoxyphenyl)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 91638168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).