(1S,3aS,6aS)-N-[(4-pyrazol-1-ylphenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxamide

C19H23N3O — CID 154571885

IUPAC(1S,3aS,6aS)-N-[(4-pyrazol-1-ylphenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxamide
SMILESO=C(NCc1ccc(-n2cccn2)cc1)[C@H]1CC[C@@H]2CCC[C@@H]21
InChIInChI=1S/C19H23N3O/c23-19(18-10-7-15-3-1-4-17(15)18)20-13-14-5-8-16(9-6-14)22-12-2-11-21-22/h2,5-6,8-9,11-12,15,17-18H,1,3-4,7,10,13H2,(H,20,23)/t15-,17-,18-/m0/s1
InChIKeyMOLXNTCYLVFTOT-SZMVWBNQSA-N
MW309.41 g/mol
LogP3.31
Rot. Bonds4

About (1S,3aS,6aS)-N-[(4-pyrazol-1-ylphenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxamide

(1S,3aS,6aS)-N-[(4-pyrazol-1-ylphenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxamide (PubChem CID 154571885) has the molecular formula C19H23N3O and a molecular weight of 309.41 g/mol. Its IUPAC name is (1S,3aS,6aS)-N-[(4-pyrazol-1-ylphenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxamide.

Molecular Properties

Compound Name(1S,3aS,6aS)-N-[(4-pyrazol-1-ylphenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxamide
PubChem CID154571885
Molecular FormulaC19H23N3O
Molecular Weight309.41 g/mol
Exact Mass309.18
IUPAC Name(1S,3aS,6aS)-N-[(4-pyrazol-1-ylphenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxamide
SMILESO=C(NCc1ccc(-n2cccn2)cc1)[C@H]1CC[C@@H]2CCC[C@@H]21
InChIInChI=1S/C19H23N3O/c23-19(18-10-7-15-3-1-4-17(15)18)20-13-14-5-8-16(9-6-14)22-12-2-11-21-22/h2,5-6,8-9,11-12,15,17-18H,1,3-4,7,10,13H2,(H,20,23)/t15-,17-,18-/m0/s1
InChIKeyMOLXNTCYLVFTOT-SZMVWBNQSA-N
XLogP3.31
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-pyrazol-1-ylphenyl)methyl]piperidine-4-carboxamide
CID 119290427
1-amino-N-[(4-pyrazol-1-ylphenyl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119290430
1-[[(1R,2R)-2-hydroxycyclopentyl]methyl]-1-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 97242726
1-[[(1S,2R)-2-hydroxycyclopentyl]methyl]-1-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 97242725
1-(2,6-dichlorophenyl)sulfonyl-N-[(4-pyrazol-1-ylphenyl)methyl]piperidine-4-carboxamide
CID 55711297
trans-(1S,2S)-2-[2-(4-pyrazol-1-ylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125153839
N-[(4-pyrazol-1-ylphenyl)methyl]morpholine-3-carboxamide
CID 86780207
N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442076
(3R)-N-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 96539026
1-N-phenyl-3-N-[(4-pyrazol-1-ylphenyl)methyl]piperidine-1,3-dicarboxamide
CID 55711481
N-[(4-pyrazol-1-ylphenyl)methyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 55753804

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,6aS)-N-[(4-pyrazol-1-ylphenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxamide?
The IUPAC name of (1S,3aS,6aS)-N-[(4-pyrazol-1-ylphenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxamide (CID 154571885) is (1S,3aS,6aS)-N-[(4-pyrazol-1-ylphenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxamide.
What is the SMILES notation for (1S,3aS,6aS)-N-[(4-pyrazol-1-ylphenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxamide?
The canonical SMILES for (1S,3aS,6aS)-N-[(4-pyrazol-1-ylphenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxamide is O=C(NCc1ccc(-n2cccn2)cc1)[C@H]1CC[C@@H]2CCC[C@@H]21.
What is the InChIKey of (1S,3aS,6aS)-N-[(4-pyrazol-1-ylphenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxamide?
The InChIKey is MOLXNTCYLVFTOT-SZMVWBNQSA-N. The full InChI is InChI=1S/C19H23N3O/c23-19(18-10-7-15-3-1-4-17(15)18)20-13-14-5-8-16(9-6-14)22-12-2-11-21-22/h2,5-6,8-9,11-12,15,17-18H,1,3-4,7,10,13H2,(H,20,23)/t15-,17-,18-/m0/s1.
What are the key properties of (1S,3aS,6aS)-N-[(4-pyrazol-1-ylphenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxamide?
(1S,3aS,6aS)-N-[(4-pyrazol-1-ylphenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxamide has a molecular weight of 309.41 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,6aS)-N-[(4-pyrazol-1-ylphenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxamide is sourced from PubChem (CID 154571885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).