N-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-1-propan-2-ylpyrazole-4-carboxamide

C23H34N4O2 — CID 45194881

IUPACN-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-1-propan-2-ylpyrazole-4-carboxamide
SMILESCOc1ccc(CCN2CCCC(CN(C)C(=O)c3cnn(C(C)C)c3)C2)cc1
InChIInChI=1S/C23H34N4O2/c1-18(2)27-17-21(14-24-27)23(28)25(3)15-20-6-5-12-26(16-20)13-11-19-7-9-22(29-4)10-8-19/h7-10,14,17-18,20H,5-6,11-13,15-16H2,1-4H3
InChIKeyGCXCGQOUPKQUIM-UHFFFAOYSA-N
MW398.55 g/mol
LogP3.50
Rot. Bonds8

About N-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-1-propan-2-ylpyrazole-4-carboxamide

N-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-1-propan-2-ylpyrazole-4-carboxamide (PubChem CID 45194881) has the molecular formula C23H34N4O2 and a molecular weight of 398.55 g/mol. Its IUPAC name is N-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-1-propan-2-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-1-propan-2-ylpyrazole-4-carboxamide
PubChem CID45194881
Molecular FormulaC23H34N4O2
Molecular Weight398.55 g/mol
Exact Mass398.27
IUPAC NameN-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-1-propan-2-ylpyrazole-4-carboxamide
SMILESCOc1ccc(CCN2CCCC(CN(C)C(=O)c3cnn(C(C)C)c3)C2)cc1
InChIInChI=1S/C23H34N4O2/c1-18(2)27-17-21(14-24-27)23(28)25(3)15-20-6-5-12-26(16-20)13-11-19-7-9-22(29-4)10-8-19/h7-10,14,17-18,20H,5-6,11-13,15-16H2,1-4H3
InChIKeyGCXCGQOUPKQUIM-UHFFFAOYSA-N
XLogP3.50
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-1-propan-2-ylpyrazole-4-carboxamide?
The IUPAC name of N-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-1-propan-2-ylpyrazole-4-carboxamide (CID 45194881) is N-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-1-propan-2-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-1-propan-2-ylpyrazole-4-carboxamide?
The canonical SMILES for N-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-1-propan-2-ylpyrazole-4-carboxamide is COc1ccc(CCN2CCCC(CN(C)C(=O)c3cnn(C(C)C)c3)C2)cc1.
What is the InChIKey of N-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-1-propan-2-ylpyrazole-4-carboxamide?
The InChIKey is GCXCGQOUPKQUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O2/c1-18(2)27-17-21(14-24-27)23(28)25(3)15-20-6-5-12-26(16-20)13-11-19-7-9-22(29-4)10-8-19/h7-10,14,17-18,20H,5-6,11-13,15-16H2,1-4H3.
What are the key properties of N-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-1-propan-2-ylpyrazole-4-carboxamide?
N-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-1-propan-2-ylpyrazole-4-carboxamide has a molecular weight of 398.55 g/mol, XLogP of 3.50, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-1-propan-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 45194881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).