N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

C20H26N4O — CID 119291279

IUPACN-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESO=C(NCc1ccc(Cn2cccn2)cc1)C1CC2CCCCC2N1
InChIInChI=1S/C20H26N4O/c25-20(19-12-17-4-1-2-5-18(17)23-19)21-13-15-6-8-16(9-7-15)14-24-11-3-10-22-24/h3,6-11,17-19,23H,1-2,4-5,12-14H2,(H,21,25)
InChIKeyDYEBKXKRFZYMKI-UHFFFAOYSA-N
MW338.46 g/mol
LogP2.47
Rot. Bonds5

About N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (PubChem CID 119291279) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
PubChem CID119291279
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC NameN-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESO=C(NCc1ccc(Cn2cccn2)cc1)C1CC2CCCCC2N1
InChIInChI=1S/C20H26N4O/c25-20(19-12-17-4-1-2-5-18(17)23-19)21-13-15-6-8-16(9-7-15)14-24-11-3-10-22-24/h3,6-11,17-19,23H,1-2,4-5,12-14H2,(H,21,25)
InChIKeyDYEBKXKRFZYMKI-UHFFFAOYSA-N
XLogP2.47
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-pyrazol-1-ylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119290424
N-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119303151
N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119876083
N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119836209
N-(2-pyrazol-1-ylethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 61461180
(2R,4S)-4-hydroxy-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 125138990
N-[(4-carbamoylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119270124
N-[[4-(trifluoromethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119275113
N-[(3-chlorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 43515239
N-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119304104
N-[[3-(hydroxymethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 103796363
N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119848273

Frequently Asked Questions

What is the IUPAC name of N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The IUPAC name of N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (CID 119291279) is N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The canonical SMILES for N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is O=C(NCc1ccc(Cn2cccn2)cc1)C1CC2CCCCC2N1.
What is the InChIKey of N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The InChIKey is DYEBKXKRFZYMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O/c25-20(19-12-17-4-1-2-5-18(17)23-19)21-13-15-6-8-16(9-7-15)14-24-11-3-10-22-24/h3,6-11,17-19,23H,1-2,4-5,12-14H2,(H,21,25).
What are the key properties of N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide has a molecular weight of 338.46 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is sourced from PubChem (CID 119291279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).