2-[[[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid

C20H26N4O2 — CID 122127612

IUPAC2-[[[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNCc1cn(CCC#N)nc1-c1ccccc1)C(=O)O
InChIInChI=1S/C20H26N4O2/c1-15(2)11-17(20(25)26)12-22-13-18-14-24(10-6-9-21)23-19(18)16-7-4-3-5-8-16/h3-5,7-8,14-15,17,22H,6,10-13H2,1-2H3,(H,25,26)
InChIKeyMKUXDQMBZSZNAK-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.30
Rot. Bonds10

About 2-[[[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid

2-[[[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid (PubChem CID 122127612) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 2-[[[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid
PubChem CID122127612
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name2-[[[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNCc1cn(CCC#N)nc1-c1ccccc1)C(=O)O
InChIInChI=1S/C20H26N4O2/c1-15(2)11-17(20(25)26)12-22-13-18-14-24(10-6-9-21)23-19(18)16-7-4-3-5-8-16/h3-5,7-8,14-15,17,22H,6,10-13H2,1-2H3,(H,25,26)
InChIKeyMKUXDQMBZSZNAK-UHFFFAOYSA-N
XLogP3.30
TPSA90.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[[3-(4-cyanophenyl)-1-methylpyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid
CID 122127805
2-[[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122073025
2-[[(1-benzyl-3-tert-butylpyrazol-4-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122073257
3-[4-[[2-(4-ethoxyphenoxy)ethylamino]methyl]-3-phenylpyrazol-1-yl]propanenitrile
CID 9114098
1-(2-cyanoethyl)-3-phenylpyrazole-4-carboxylic acid
CID 2333905
2-[[[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid
CID 122073256
4-methyl-2-[[(1-phenylpyrazol-3-yl)methylamino]methyl]pentanoic acid
CID 122073188
2-[[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid
CID 122128147
4-methyl-2-[[(5-phenylthiophen-2-yl)methylamino]methyl]pentanoic acid
CID 122073039
3-[4-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]methyl]-3-phenylpyrazol-1-yl]propanenitrile
CID 75386438
3-[3-phenyl-4-[[4-(2-pyrrolidin-1-ium-1-ylethyl)piperazine-1,4-diium-1-yl]methyl]pyrazol-1-yl]propanenitrile
CID 9466949
N-(2-bromophenyl)-1-(2-cyanoethyl)-3-phenylpyrazole-4-carboxamide
CID 2473217

Frequently Asked Questions

What is the IUPAC name of 2-[[[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid (CID 122127612) is 2-[[[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid is CC(C)CC(CNCc1cn(CCC#N)nc1-c1ccccc1)C(=O)O.
What is the InChIKey of 2-[[[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid?
The InChIKey is MKUXDQMBZSZNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-15(2)11-17(20(25)26)12-22-13-18-14-24(10-6-9-21)23-19(18)16-7-4-3-5-8-16/h3-5,7-8,14-15,17,22H,6,10-13H2,1-2H3,(H,25,26).
What are the key properties of 2-[[[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid?
2-[[[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid has a molecular weight of 354.45 g/mol, XLogP of 3.30, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 122127612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).