1-cyclopentyl-N-[(4-fluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)prop-2-yn-1-amine

C19H22FN3 — CID 167794301

IUPAC1-cyclopentyl-N-[(4-fluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)prop-2-yn-1-amine
SMILESCn1cc(C#CC(NCc2ccc(F)cc2)C2CCCC2)cn1
InChIInChI=1S/C19H22FN3/c1-23-14-16(13-22-23)8-11-19(17-4-2-3-5-17)21-12-15-6-9-18(20)10-7-15/h6-7,9-10,13-14,17,19,21H,2-5,12H2,1H3
InChIKeyCNDGHPNREKTYNT-UHFFFAOYSA-N
MW311.40 g/mol
LogP3.26
Rot. Bonds4

About 1-cyclopentyl-N-[(4-fluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)prop-2-yn-1-amine

1-cyclopentyl-N-[(4-fluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)prop-2-yn-1-amine (PubChem CID 167794301) has the molecular formula C19H22FN3 and a molecular weight of 311.40 g/mol. Its IUPAC name is 1-cyclopentyl-N-[(4-fluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)prop-2-yn-1-amine.

Molecular Properties

Compound Name1-cyclopentyl-N-[(4-fluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)prop-2-yn-1-amine
PubChem CID167794301
Molecular FormulaC19H22FN3
Molecular Weight311.40 g/mol
Exact Mass311.18
IUPAC Name1-cyclopentyl-N-[(4-fluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)prop-2-yn-1-amine
SMILESCn1cc(C#CC(NCc2ccc(F)cc2)C2CCCC2)cn1
InChIInChI=1S/C19H22FN3/c1-23-14-16(13-22-23)8-11-19(17-4-2-3-5-17)21-12-15-6-9-18(20)10-7-15/h6-7,9-10,13-14,17,19,21H,2-5,12H2,1H3
InChIKeyCNDGHPNREKTYNT-UHFFFAOYSA-N
XLogP3.26
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-N-[(4-fluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)prop-2-yn-1-amine?
The IUPAC name of 1-cyclopentyl-N-[(4-fluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)prop-2-yn-1-amine (CID 167794301) is 1-cyclopentyl-N-[(4-fluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)prop-2-yn-1-amine.
What is the SMILES notation for 1-cyclopentyl-N-[(4-fluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)prop-2-yn-1-amine?
The canonical SMILES for 1-cyclopentyl-N-[(4-fluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)prop-2-yn-1-amine is Cn1cc(C#CC(NCc2ccc(F)cc2)C2CCCC2)cn1.
What is the InChIKey of 1-cyclopentyl-N-[(4-fluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)prop-2-yn-1-amine?
The InChIKey is CNDGHPNREKTYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3/c1-23-14-16(13-22-23)8-11-19(17-4-2-3-5-17)21-12-15-6-9-18(20)10-7-15/h6-7,9-10,13-14,17,19,21H,2-5,12H2,1H3.
What are the key properties of 1-cyclopentyl-N-[(4-fluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)prop-2-yn-1-amine?
1-cyclopentyl-N-[(4-fluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)prop-2-yn-1-amine has a molecular weight of 311.40 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-N-[(4-fluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)prop-2-yn-1-amine is sourced from PubChem (CID 167794301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).