3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(2-hydroxycyclopentyl)methyl]-N-methylpropanamide

C18H28N4O2 — CID 109399955

IUPAC3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(2-hydroxycyclopentyl)methyl]-N-methylpropanamide
SMILESCc1nn(CCC#N)c(C)c1CCC(=O)N(C)CC1CCCC1O
InChIInChI=1S/C18H28N4O2/c1-13-16(14(2)22(20-13)11-5-10-19)8-9-18(24)21(3)12-15-6-4-7-17(15)23/h15,17,23H,4-9,11-12H2,1-3H3
InChIKeyPPGQIRMYZFHTMQ-UHFFFAOYSA-N
MW332.45 g/mol
LogP1.97
Rot. Bonds7

About 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(2-hydroxycyclopentyl)methyl]-N-methylpropanamide

3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(2-hydroxycyclopentyl)methyl]-N-methylpropanamide (PubChem CID 109399955) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(2-hydroxycyclopentyl)methyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(2-hydroxycyclopentyl)methyl]-N-methylpropanamide
PubChem CID109399955
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(2-hydroxycyclopentyl)methyl]-N-methylpropanamide
SMILESCc1nn(CCC#N)c(C)c1CCC(=O)N(C)CC1CCCC1O
InChIInChI=1S/C18H28N4O2/c1-13-16(14(2)22(20-13)11-5-10-19)8-9-18(24)21(3)12-15-6-4-7-17(15)23/h15,17,23H,4-9,11-12H2,1-3H3
InChIKeyPPGQIRMYZFHTMQ-UHFFFAOYSA-N
XLogP1.97
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-ethyl-N-methylpropanamide
CID 134063394
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-(2-methylpropyl)propanamide
CID 134058992
N-(1,3-benzodioxol-5-ylmethyl)-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methylpropanamide
CID 31533411
(3R)-1-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]piperidine-3-carboxamide
CID 94014347
N-[2-(4-bromophenoxy)ethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methylpropanamide
CID 31533208
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide
CID 134002820
4-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 32506233
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-(3,5-dimethylphenyl)propanamide
CID 31405262
N-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-[3,5-dimethyl-1-(2-methylprop-2-enyl)pyrazol-4-yl]-N-methylpropanamide
CID 129490722
N-(2-cyanoethyl)-3-(4-ethyl-3,5-dimethylpyrazol-1-yl)-N-methylpropanamide
CID 61239015
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(2-hydroxycyclopentyl)methyl]-N-methylacetamide
CID 109400038
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-(4-ethoxyphenyl)propanamide
CID 31533006

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(2-hydroxycyclopentyl)methyl]-N-methylpropanamide?
The IUPAC name of 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(2-hydroxycyclopentyl)methyl]-N-methylpropanamide (CID 109399955) is 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(2-hydroxycyclopentyl)methyl]-N-methylpropanamide.
What is the SMILES notation for 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(2-hydroxycyclopentyl)methyl]-N-methylpropanamide?
The canonical SMILES for 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(2-hydroxycyclopentyl)methyl]-N-methylpropanamide is Cc1nn(CCC#N)c(C)c1CCC(=O)N(C)CC1CCCC1O.
What is the InChIKey of 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(2-hydroxycyclopentyl)methyl]-N-methylpropanamide?
The InChIKey is PPGQIRMYZFHTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-13-16(14(2)22(20-13)11-5-10-19)8-9-18(24)21(3)12-15-6-4-7-17(15)23/h15,17,23H,4-9,11-12H2,1-3H3.
What are the key properties of 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(2-hydroxycyclopentyl)methyl]-N-methylpropanamide?
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(2-hydroxycyclopentyl)methyl]-N-methylpropanamide has a molecular weight of 332.45 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(2-hydroxycyclopentyl)methyl]-N-methylpropanamide is sourced from PubChem (CID 109399955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).