3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-ylpyrazol-5-yl]pentanoic acid

C18H22Cl2N2O2 — CID 69183695

IUPAC3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-ylpyrazol-5-yl]pentanoic acid
SMILESCCC(CC(=O)O)c1cc(C(C)C)nn1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H22Cl2N2O2/c1-4-12(7-18(23)24)17-9-16(11(2)3)21-22(17)10-13-5-6-14(19)8-15(13)20/h5-6,8-9,11-12H,4,7,10H2,1-3H3,(H,23,24)
InChIKeyNKJOAXISQMLJIC-UHFFFAOYSA-N
MW369.29 g/mol
LogP5.33
Rot. Bonds7

About 3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-ylpyrazol-5-yl]pentanoic acid

3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-ylpyrazol-5-yl]pentanoic acid (PubChem CID 69183695) has the molecular formula C18H22Cl2N2O2 and a molecular weight of 369.29 g/mol. Its IUPAC name is 3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-ylpyrazol-5-yl]pentanoic acid.

Molecular Properties

Compound Name3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-ylpyrazol-5-yl]pentanoic acid
PubChem CID69183695
Molecular FormulaC18H22Cl2N2O2
Molecular Weight369.29 g/mol
Exact Mass368.11
IUPAC Name3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-ylpyrazol-5-yl]pentanoic acid
SMILESCCC(CC(=O)O)c1cc(C(C)C)nn1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H22Cl2N2O2/c1-4-12(7-18(23)24)17-9-16(11(2)3)21-22(17)10-13-5-6-14(19)8-15(13)20/h5-6,8-9,11-12H,4,7,10H2,1-3H3,(H,23,24)
InChIKeyNKJOAXISQMLJIC-UHFFFAOYSA-N
XLogP5.33
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.29
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2,4-dichlorophenyl)methylsulfinyl]butanoic acid
CID 66112809
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide
CID 19337383
1-(2,4-dichlorophenyl)-4-methylpentan-2-one
CID 39348531
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-ethylbutanamide
CID 19337125
1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)pyrazole-5-carboxylic acid
CID 91871325
1-[(2,4-dichlorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645678
3-[1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]propanoic acid
CID 11704004
1-[(2,4-dichlorophenyl)methyl]-3-ethylindazole-6-carboxylic acid
CID 22387827
1-[(2,4-dichlorophenyl)methyl]-N-[(2S,4S)-1-hydroxy-4-methylhexan-2-yl]indazole-3-carboxamide
CID 146222514
3-butoxy-1-[(2,4-dichlorophenyl)methyl]-5-hexan-2-ylpyrazole
CID 173139860
ethyl 1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)pyrazole-5-carboxylate
CID 91872719
1-(2,4-dichlorophenyl)-4,5,5-trimethylhexan-2-one
CID 114967176

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-ylpyrazol-5-yl]pentanoic acid?
The IUPAC name of 3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-ylpyrazol-5-yl]pentanoic acid (CID 69183695) is 3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-ylpyrazol-5-yl]pentanoic acid.
What is the SMILES notation for 3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-ylpyrazol-5-yl]pentanoic acid?
The canonical SMILES for 3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-ylpyrazol-5-yl]pentanoic acid is CCC(CC(=O)O)c1cc(C(C)C)nn1Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-ylpyrazol-5-yl]pentanoic acid?
The InChIKey is NKJOAXISQMLJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N2O2/c1-4-12(7-18(23)24)17-9-16(11(2)3)21-22(17)10-13-5-6-14(19)8-15(13)20/h5-6,8-9,11-12H,4,7,10H2,1-3H3,(H,23,24).
What are the key properties of 3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-ylpyrazol-5-yl]pentanoic acid?
3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-ylpyrazol-5-yl]pentanoic acid has a molecular weight of 369.29 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-ylpyrazol-5-yl]pentanoic acid is sourced from PubChem (CID 69183695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).