N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,5-dimethyl-1H-pyrazole-3-carboxamide

C20H27FN4O — CID 45249790

IUPACN-[[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,5-dimethyl-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N(C)CC2CCCN(CCc3ccccc3F)C2)n[nH]1
InChIInChI=1S/C20H27FN4O/c1-15-12-19(23-22-15)20(26)24(2)13-16-6-5-10-25(14-16)11-9-17-7-3-4-8-18(17)21/h3-4,7-8,12,16H,5-6,9-11,13-14H2,1-2H3,(H,22,23)
InChIKeyUHHPNHPNTDUIJX-UHFFFAOYSA-N
MW358.46 g/mol
LogP2.88
Rot. Bonds6

About N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,5-dimethyl-1H-pyrazole-3-carboxamide

N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,5-dimethyl-1H-pyrazole-3-carboxamide (PubChem CID 45249790) has the molecular formula C20H27FN4O and a molecular weight of 358.46 g/mol. Its IUPAC name is N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,5-dimethyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,5-dimethyl-1H-pyrazole-3-carboxamide
PubChem CID45249790
Molecular FormulaC20H27FN4O
Molecular Weight358.46 g/mol
Exact Mass358.22
IUPAC NameN-[[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,5-dimethyl-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N(C)CC2CCCN(CCc3ccccc3F)C2)n[nH]1
InChIInChI=1S/C20H27FN4O/c1-15-12-19(23-22-15)20(26)24(2)13-16-6-5-10-25(14-16)11-9-17-7-3-4-8-18(17)21/h3-4,7-8,12,16H,5-6,9-11,13-14H2,1-2H3,(H,22,23)
InChIKeyUHHPNHPNTDUIJX-UHFFFAOYSA-N
XLogP2.88
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,5-dimethyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,5-dimethyl-1H-pyrazole-3-carboxamide (CID 45249790) is N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,5-dimethyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,5-dimethyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,5-dimethyl-1H-pyrazole-3-carboxamide is Cc1cc(C(=O)N(C)CC2CCCN(CCc3ccccc3F)C2)n[nH]1.
What is the InChIKey of N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,5-dimethyl-1H-pyrazole-3-carboxamide?
The InChIKey is UHHPNHPNTDUIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O/c1-15-12-19(23-22-15)20(26)24(2)13-16-6-5-10-25(14-16)11-9-17-7-3-4-8-18(17)21/h3-4,7-8,12,16H,5-6,9-11,13-14H2,1-2H3,(H,22,23).
What are the key properties of N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,5-dimethyl-1H-pyrazole-3-carboxamide?
N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,5-dimethyl-1H-pyrazole-3-carboxamide has a molecular weight of 358.46 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,5-dimethyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 45249790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).