methyl 4-[2-(4-chloropyrazol-1-yl)propyl]benzoate

C14H15ClN2O2 — CID 132941857

IUPACmethyl 4-[2-(4-chloropyrazol-1-yl)propyl]benzoate
SMILESCOC(=O)c1ccc(CC(C)n2cc(Cl)cn2)cc1
InChIInChI=1S/C14H15ClN2O2/c1-10(17-9-13(15)8-16-17)7-11-3-5-12(6-4-11)14(18)19-2/h3-6,8-10H,7H2,1-2H3
InChIKeyDDPQCNLJPBUQOY-UHFFFAOYSA-N
MW278.74 g/mol
LogP3.13
Rot. Bonds4

About methyl 4-[2-(4-chloropyrazol-1-yl)propyl]benzoate

methyl 4-[2-(4-chloropyrazol-1-yl)propyl]benzoate (PubChem CID 132941857) has the molecular formula C14H15ClN2O2 and a molecular weight of 278.74 g/mol. Its IUPAC name is methyl 4-[2-(4-chloropyrazol-1-yl)propyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(4-chloropyrazol-1-yl)propyl]benzoate
PubChem CID132941857
Molecular FormulaC14H15ClN2O2
Molecular Weight278.74 g/mol
Exact Mass278.08
IUPAC Namemethyl 4-[2-(4-chloropyrazol-1-yl)propyl]benzoate
SMILESCOC(=O)c1ccc(CC(C)n2cc(Cl)cn2)cc1
InChIInChI=1S/C14H15ClN2O2/c1-10(17-9-13(15)8-16-17)7-11-3-5-12(6-4-11)14(18)19-2/h3-6,8-10H,7H2,1-2H3
InChIKeyDDPQCNLJPBUQOY-UHFFFAOYSA-N
XLogP3.13
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(2-methoxypropyl)benzoate
CID 57294671
methyl 4-[(2R)-2-aminopropyl]benzoate
CID 22823241
2-bromo-3-(4-methoxycarbonylphenyl)propanoic acid
CID 150848084
methyl 4-(2-methyl-3-oxopropyl)benzoate
CID 71336358
methyl 4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]benzoate
CID 90976006
methyl 4-(4-chloropyrazol-1-yl)-2-(ethylamino)-2-methylpentanoate
CID 64705428
methyl 1-propan-2-ylpyrazole-4-carboxylate
CID 55291716
(2S)-2-(4-chloropyrazol-1-yl)propanoic acid
CID 7026118
methyl 4-[[4-(cyanomethyl)pyrazol-1-yl]methyl]benzoate
CID 170886303
methyl 4-[2-(2-chlorophenyl)-2-hydroxyethyl]benzoate
CID 67666844
methyl 4-[[4-(2-hydroxyethyl)pyrazol-1-yl]methyl]benzoate
CID 75512238
methyl 4-(1,2,4-triazol-4-ylmethyl)benzoate
CID 56737284

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(4-chloropyrazol-1-yl)propyl]benzoate?
The IUPAC name of methyl 4-[2-(4-chloropyrazol-1-yl)propyl]benzoate (CID 132941857) is methyl 4-[2-(4-chloropyrazol-1-yl)propyl]benzoate.
What is the SMILES notation for methyl 4-[2-(4-chloropyrazol-1-yl)propyl]benzoate?
The canonical SMILES for methyl 4-[2-(4-chloropyrazol-1-yl)propyl]benzoate is COC(=O)c1ccc(CC(C)n2cc(Cl)cn2)cc1.
What is the InChIKey of methyl 4-[2-(4-chloropyrazol-1-yl)propyl]benzoate?
The InChIKey is DDPQCNLJPBUQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2/c1-10(17-9-13(15)8-16-17)7-11-3-5-12(6-4-11)14(18)19-2/h3-6,8-10H,7H2,1-2H3.
What are the key properties of methyl 4-[2-(4-chloropyrazol-1-yl)propyl]benzoate?
methyl 4-[2-(4-chloropyrazol-1-yl)propyl]benzoate has a molecular weight of 278.74 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(4-chloropyrazol-1-yl)propyl]benzoate is sourced from PubChem (CID 132941857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).