N-[4-[3-[3-(cyclopentylmethyl)-4-methylphenyl]pyrazol-1-yl]but-1-en-2-yl]-N-ethylpentan-1-amine

C27H41N3 — CID 139379416

IUPACN-[4-[3-[3-(cyclopentylmethyl)-4-methylphenyl]pyrazol-1-yl]but-1-en-2-yl]-N-ethylpentan-1-amine
SMILESC=C(CCn1ccc(-c2ccc(C)c(CC3CCCC3)c2)n1)N(CC)CCCCC
InChIInChI=1S/C27H41N3/c1-5-7-10-17-29(6-2)23(4)15-18-30-19-16-27(28-30)25-14-13-22(3)26(21-25)20-24-11-8-9-12-24/h13-14,16,19,21,24H,4-12,15,17-18,20H2,1-3H3
InChIKeyMQFBXIPTGVTWKO-UHFFFAOYSA-N
MW407.65 g/mol
LogP7.01
Rot. Bonds12

About N-[4-[3-[3-(cyclopentylmethyl)-4-methylphenyl]pyrazol-1-yl]but-1-en-2-yl]-N-ethylpentan-1-amine

N-[4-[3-[3-(cyclopentylmethyl)-4-methylphenyl]pyrazol-1-yl]but-1-en-2-yl]-N-ethylpentan-1-amine (PubChem CID 139379416) has the molecular formula C27H41N3 and a molecular weight of 407.65 g/mol. Its IUPAC name is N-[4-[3-[3-(cyclopentylmethyl)-4-methylphenyl]pyrazol-1-yl]but-1-en-2-yl]-N-ethylpentan-1-amine.

Molecular Properties

Compound NameN-[4-[3-[3-(cyclopentylmethyl)-4-methylphenyl]pyrazol-1-yl]but-1-en-2-yl]-N-ethylpentan-1-amine
PubChem CID139379416
Molecular FormulaC27H41N3
Molecular Weight407.65 g/mol
Exact Mass407.33
IUPAC NameN-[4-[3-[3-(cyclopentylmethyl)-4-methylphenyl]pyrazol-1-yl]but-1-en-2-yl]-N-ethylpentan-1-amine
SMILESC=C(CCn1ccc(-c2ccc(C)c(CC3CCCC3)c2)n1)N(CC)CCCCC
InChIInChI=1S/C27H41N3/c1-5-7-10-17-29(6-2)23(4)15-18-30-19-16-27(28-30)25-14-13-22(3)26(21-25)20-24-11-8-9-12-24/h13-14,16,19,21,24H,4-12,15,17-18,20H2,1-3H3
InChIKeyMQFBXIPTGVTWKO-UHFFFAOYSA-N
XLogP7.01
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.65
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[4-[3-[3-(cyclopentylmethyl)-4-methylphenyl]pyrazol-1-yl]but-1-en-2-yl]-N-ethylpentan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[3-(cyclopentylmethyl)-4-methylphenyl]pyrazol-1-yl]but-1-en-2-yl]-N-ethylpentan-1-amine?
The IUPAC name of N-[4-[3-[3-(cyclopentylmethyl)-4-methylphenyl]pyrazol-1-yl]but-1-en-2-yl]-N-ethylpentan-1-amine (CID 139379416) is N-[4-[3-[3-(cyclopentylmethyl)-4-methylphenyl]pyrazol-1-yl]but-1-en-2-yl]-N-ethylpentan-1-amine.
What is the SMILES notation for N-[4-[3-[3-(cyclopentylmethyl)-4-methylphenyl]pyrazol-1-yl]but-1-en-2-yl]-N-ethylpentan-1-amine?
The canonical SMILES for N-[4-[3-[3-(cyclopentylmethyl)-4-methylphenyl]pyrazol-1-yl]but-1-en-2-yl]-N-ethylpentan-1-amine is C=C(CCn1ccc(-c2ccc(C)c(CC3CCCC3)c2)n1)N(CC)CCCCC.
What is the InChIKey of N-[4-[3-[3-(cyclopentylmethyl)-4-methylphenyl]pyrazol-1-yl]but-1-en-2-yl]-N-ethylpentan-1-amine?
The InChIKey is MQFBXIPTGVTWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3/c1-5-7-10-17-29(6-2)23(4)15-18-30-19-16-27(28-30)25-14-13-22(3)26(21-25)20-24-11-8-9-12-24/h13-14,16,19,21,24H,4-12,15,17-18,20H2,1-3H3.
What are the key properties of N-[4-[3-[3-(cyclopentylmethyl)-4-methylphenyl]pyrazol-1-yl]but-1-en-2-yl]-N-ethylpentan-1-amine?
N-[4-[3-[3-(cyclopentylmethyl)-4-methylphenyl]pyrazol-1-yl]but-1-en-2-yl]-N-ethylpentan-1-amine has a molecular weight of 407.65 g/mol, XLogP of 7.01, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[3-(cyclopentylmethyl)-4-methylphenyl]pyrazol-1-yl]but-1-en-2-yl]-N-ethylpentan-1-amine is sourced from PubChem (CID 139379416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).