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

C16H26N4O — CID 62039838

IUPACN-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCc1[nH]ncc1CCCNC(=O)C1CC2CCCCC2N1
InChIInChI=1S/C16H26N4O/c1-11-13(10-18-20-11)6-4-8-17-16(21)15-9-12-5-2-3-7-14(12)19-15/h10,12,14-15,19H,2-9H2,1H3,(H,17,21)(H,18,20)
InChIKeyONOQQFADUWIHGA-UHFFFAOYSA-N
MW290.41 g/mol
LogP1.69
Rot. Bonds5

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

N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (PubChem CID 62039838) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
PubChem CID62039838
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC NameN-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCc1[nH]ncc1CCCNC(=O)C1CC2CCCCC2N1
InChIInChI=1S/C16H26N4O/c1-11-13(10-18-20-11)6-4-8-17-16(21)15-9-12-5-2-3-7-14(12)19-15/h10,12,14-15,19H,2-9H2,1H3,(H,17,21)(H,18,20)
InChIKeyONOQQFADUWIHGA-UHFFFAOYSA-N
XLogP1.69
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The IUPAC name of N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (CID 62039838) is N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The canonical SMILES for N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is Cc1[nH]ncc1CCCNC(=O)C1CC2CCCCC2N1.
What is the InChIKey of N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The InChIKey is ONOQQFADUWIHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O/c1-11-13(10-18-20-11)6-4-8-17-16(21)15-9-12-5-2-3-7-14(12)19-15/h10,12,14-15,19H,2-9H2,1H3,(H,17,21)(H,18,20).
What are the key properties of N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide has a molecular weight of 290.41 g/mol, XLogP of 1.69, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is sourced from PubChem (CID 62039838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).