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

C27H40N4O — CID 42287068

IUPACN-cyclopentyl-N-[[1-[2-(2-methylphenyl)ethyl]piperidin-4-yl]methyl]-1-propan-2-ylpyrazole-4-carboxamide
SMILESCc1ccccc1CCN1CCC(CN(C(=O)c2cnn(C(C)C)c2)C2CCCC2)CC1
InChIInChI=1S/C27H40N4O/c1-21(2)31-20-25(18-28-31)27(32)30(26-10-6-7-11-26)19-23-12-15-29(16-13-23)17-14-24-9-5-4-8-22(24)3/h4-5,8-9,18,20-21,23,26H,6-7,10-17,19H2,1-3H3
InChIKeyWLNIOIVOPASCIY-UHFFFAOYSA-N
MW436.64 g/mol
LogP5.11
Rot. Bonds8

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

N-cyclopentyl-N-[[1-[2-(2-methylphenyl)ethyl]piperidin-4-yl]methyl]-1-propan-2-ylpyrazole-4-carboxamide (PubChem CID 42287068) has the molecular formula C27H40N4O and a molecular weight of 436.64 g/mol. Its IUPAC name is N-cyclopentyl-N-[[1-[2-(2-methylphenyl)ethyl]piperidin-4-yl]methyl]-1-propan-2-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-cyclopentyl-N-[[1-[2-(2-methylphenyl)ethyl]piperidin-4-yl]methyl]-1-propan-2-ylpyrazole-4-carboxamide
PubChem CID42287068
Molecular FormulaC27H40N4O
Molecular Weight436.64 g/mol
Exact Mass436.32
IUPAC NameN-cyclopentyl-N-[[1-[2-(2-methylphenyl)ethyl]piperidin-4-yl]methyl]-1-propan-2-ylpyrazole-4-carboxamide
SMILESCc1ccccc1CCN1CCC(CN(C(=O)c2cnn(C(C)C)c2)C2CCCC2)CC1
InChIInChI=1S/C27H40N4O/c1-21(2)31-20-25(18-28-31)27(32)30(26-10-6-7-11-26)19-23-12-15-29(16-13-23)17-14-24-9-5-4-8-22(24)3/h4-5,8-9,18,20-21,23,26H,6-7,10-17,19H2,1-3H3
InChIKeyWLNIOIVOPASCIY-UHFFFAOYSA-N
XLogP5.11
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.64
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-N-[[1-[2-(2-methylphenyl)ethyl]piperidin-4-yl]methyl]-1-propan-2-ylpyrazole-4-carboxamide?
The IUPAC name of N-cyclopentyl-N-[[1-[2-(2-methylphenyl)ethyl]piperidin-4-yl]methyl]-1-propan-2-ylpyrazole-4-carboxamide (CID 42287068) is N-cyclopentyl-N-[[1-[2-(2-methylphenyl)ethyl]piperidin-4-yl]methyl]-1-propan-2-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-cyclopentyl-N-[[1-[2-(2-methylphenyl)ethyl]piperidin-4-yl]methyl]-1-propan-2-ylpyrazole-4-carboxamide?
The canonical SMILES for N-cyclopentyl-N-[[1-[2-(2-methylphenyl)ethyl]piperidin-4-yl]methyl]-1-propan-2-ylpyrazole-4-carboxamide is Cc1ccccc1CCN1CCC(CN(C(=O)c2cnn(C(C)C)c2)C2CCCC2)CC1.
What is the InChIKey of N-cyclopentyl-N-[[1-[2-(2-methylphenyl)ethyl]piperidin-4-yl]methyl]-1-propan-2-ylpyrazole-4-carboxamide?
The InChIKey is WLNIOIVOPASCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O/c1-21(2)31-20-25(18-28-31)27(32)30(26-10-6-7-11-26)19-23-12-15-29(16-13-23)17-14-24-9-5-4-8-22(24)3/h4-5,8-9,18,20-21,23,26H,6-7,10-17,19H2,1-3H3.
What are the key properties of N-cyclopentyl-N-[[1-[2-(2-methylphenyl)ethyl]piperidin-4-yl]methyl]-1-propan-2-ylpyrazole-4-carboxamide?
N-cyclopentyl-N-[[1-[2-(2-methylphenyl)ethyl]piperidin-4-yl]methyl]-1-propan-2-ylpyrazole-4-carboxamide has a molecular weight of 436.64 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-N-[[1-[2-(2-methylphenyl)ethyl]piperidin-4-yl]methyl]-1-propan-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 42287068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).