[3-methylidene-2-[2-[(1-phenylpyrazol-4-yl)methylamino]ethyl]cyclobutyl] 1-phenylcycloheptane-1-carboxylate

C31H37N3O2 — CID 143894056

IUPAC[3-methylidene-2-[2-[(1-phenylpyrazol-4-yl)methylamino]ethyl]cyclobutyl] 1-phenylcycloheptane-1-carboxylate
SMILESC=C1CC(OC(=O)C2(c3ccccc3)CCCCCC2)C1CCNCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C31H37N3O2/c1-24-20-29(36-30(35)31(17-10-2-3-11-18-31)26-12-6-4-7-13-26)28(24)16-19-32-21-25-22-33-34(23-25)27-14-8-5-9-15-27/h4-9,12-15,22-23,28-29,32H,1-3,10-11,16-21H2
InChIKeyRSYUMSOQIKUOIH-UHFFFAOYSA-N
MW483.66 g/mol
LogP6.13
Rot. Bonds9

About [3-methylidene-2-[2-[(1-phenylpyrazol-4-yl)methylamino]ethyl]cyclobutyl] 1-phenylcycloheptane-1-carboxylate

[3-methylidene-2-[2-[(1-phenylpyrazol-4-yl)methylamino]ethyl]cyclobutyl] 1-phenylcycloheptane-1-carboxylate (PubChem CID 143894056) has the molecular formula C31H37N3O2 and a molecular weight of 483.66 g/mol. Its IUPAC name is [3-methylidene-2-[2-[(1-phenylpyrazol-4-yl)methylamino]ethyl]cyclobutyl] 1-phenylcycloheptane-1-carboxylate.

Molecular Properties

Compound Name[3-methylidene-2-[2-[(1-phenylpyrazol-4-yl)methylamino]ethyl]cyclobutyl] 1-phenylcycloheptane-1-carboxylate
PubChem CID143894056
Molecular FormulaC31H37N3O2
Molecular Weight483.66 g/mol
Exact Mass483.29
IUPAC Name[3-methylidene-2-[2-[(1-phenylpyrazol-4-yl)methylamino]ethyl]cyclobutyl] 1-phenylcycloheptane-1-carboxylate
SMILESC=C1CC(OC(=O)C2(c3ccccc3)CCCCCC2)C1CCNCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C31H37N3O2/c1-24-20-29(36-30(35)31(17-10-2-3-11-18-31)26-12-6-4-7-13-26)28(24)16-19-32-21-25-22-33-34(23-25)27-14-8-5-9-15-27/h4-9,12-15,22-23,28-29,32H,1-3,10-11,16-21H2
InChIKeyRSYUMSOQIKUOIH-UHFFFAOYSA-N
XLogP6.13
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.66
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[(1-phenylpyrazol-4-yl)methylamino]methyl]cyclopentan-1-ol
CID 63932266
1-[(1-hydroxycyclohexyl)methyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea
CID 110936520
[(1S)-3-ethenyl-2-[2-[(4-fluorophenyl)methylamino]ethyl]-1-methylcyclobutyl] 1-phenylcycloheptane-1-carboxylate
CID 89275431
[(1S)-3-ethenyl-2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylamino]ethyl]cyclobutyl] 1-phenylcycloheptane-1-carboxylate
CID 89131084
[1-[(1-phenylpyrazol-4-yl)methylamino]cyclopentyl]methanol
CID 62523609
2,2-dimethyl-4-[(1-phenylpyrazol-4-yl)methylamino]butanoic acid
CID 122126840
1-(aminomethyl)-N-[(1-phenylpyrazol-4-yl)methyl]cyclopentane-1-carboxamide
CID 119699538
2-ethoxy-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine
CID 43590778
2-ethyl-2-[[(1-phenylpyrazol-4-yl)methylamino]methyl]butanoic acid
CID 122129184
2-[(1-phenylpyrazol-4-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 60790945
1-(4-fluorophenyl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]cyclopropane-1-carboxamide
CID 72865599
N-[(1-phenylpyrazol-4-yl)methyl]-1-(1H-pyrazol-4-yl)methanamine
CID 54896941

Frequently Asked Questions

What is the IUPAC name of [3-methylidene-2-[2-[(1-phenylpyrazol-4-yl)methylamino]ethyl]cyclobutyl] 1-phenylcycloheptane-1-carboxylate?
The IUPAC name of [3-methylidene-2-[2-[(1-phenylpyrazol-4-yl)methylamino]ethyl]cyclobutyl] 1-phenylcycloheptane-1-carboxylate (CID 143894056) is [3-methylidene-2-[2-[(1-phenylpyrazol-4-yl)methylamino]ethyl]cyclobutyl] 1-phenylcycloheptane-1-carboxylate.
What is the SMILES notation for [3-methylidene-2-[2-[(1-phenylpyrazol-4-yl)methylamino]ethyl]cyclobutyl] 1-phenylcycloheptane-1-carboxylate?
The canonical SMILES for [3-methylidene-2-[2-[(1-phenylpyrazol-4-yl)methylamino]ethyl]cyclobutyl] 1-phenylcycloheptane-1-carboxylate is C=C1CC(OC(=O)C2(c3ccccc3)CCCCCC2)C1CCNCc1cnn(-c2ccccc2)c1.
What is the InChIKey of [3-methylidene-2-[2-[(1-phenylpyrazol-4-yl)methylamino]ethyl]cyclobutyl] 1-phenylcycloheptane-1-carboxylate?
The InChIKey is RSYUMSOQIKUOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O2/c1-24-20-29(36-30(35)31(17-10-2-3-11-18-31)26-12-6-4-7-13-26)28(24)16-19-32-21-25-22-33-34(23-25)27-14-8-5-9-15-27/h4-9,12-15,22-23,28-29,32H,1-3,10-11,16-21H2.
What are the key properties of [3-methylidene-2-[2-[(1-phenylpyrazol-4-yl)methylamino]ethyl]cyclobutyl] 1-phenylcycloheptane-1-carboxylate?
[3-methylidene-2-[2-[(1-phenylpyrazol-4-yl)methylamino]ethyl]cyclobutyl] 1-phenylcycloheptane-1-carboxylate has a molecular weight of 483.66 g/mol, XLogP of 6.13, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methylidene-2-[2-[(1-phenylpyrazol-4-yl)methylamino]ethyl]cyclobutyl] 1-phenylcycloheptane-1-carboxylate is sourced from PubChem (CID 143894056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).