methyl 4-[[4-(cyanomethyl)pyrazol-1-yl]methyl]benzoate

C14H13N3O2 — CID 170886303

IUPACmethyl 4-[[4-(cyanomethyl)pyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cc(CC#N)cn2)cc1
InChIInChI=1S/C14H13N3O2/c1-19-14(18)13-4-2-11(3-5-13)9-17-10-12(6-7-15)8-16-17/h2-5,8,10H,6,9H2,1H3
InChIKeyFKMWGLGOFHQIMU-UHFFFAOYSA-N
MW255.28 g/mol
LogP1.78
Rot. Bonds4

About methyl 4-[[4-(cyanomethyl)pyrazol-1-yl]methyl]benzoate

methyl 4-[[4-(cyanomethyl)pyrazol-1-yl]methyl]benzoate (PubChem CID 170886303) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is methyl 4-[[4-(cyanomethyl)pyrazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(cyanomethyl)pyrazol-1-yl]methyl]benzoate
PubChem CID170886303
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Namemethyl 4-[[4-(cyanomethyl)pyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cc(CC#N)cn2)cc1
InChIInChI=1S/C14H13N3O2/c1-19-14(18)13-4-2-11(3-5-13)9-17-10-12(6-7-15)8-16-17/h2-5,8,10H,6,9H2,1H3
InChIKeyFKMWGLGOFHQIMU-UHFFFAOYSA-N
XLogP1.78
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[4-(2-hydroxyethyl)pyrazol-1-yl]methyl]benzoate
CID 75512238
methyl 4-[[4-(ethylcarbamoyl)pyrazol-1-yl]methyl]benzoate
CID 69189191
methyl 1-[(4-bromophenyl)methyl]pyrazole-4-carboxylate
CID 154827636
methyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzoate
CID 122359980
4-[(4-ethylpyrazol-1-yl)methyl]benzoic acid
CID 130219911
methyl 4-[[4-[(4-bromopyrazol-1-yl)methyl]benzoyl]carbamothioylamino]benzoate
CID 5016743
methyl 4-(1,2,4-triazol-4-ylmethyl)benzoate
CID 56737284
methyl 4-[[4-[(4-chloropyrazol-1-yl)methyl]benzoyl]amino]-1,3-dimethylpyrazole-5-carboxylate
CID 95748802
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
methyl 6-[(1-benzylpyrazole-4-carbonyl)amino]pyridine-3-carboxylate
CID 156583770
methyl 4-[2-(4-chloropyrazol-1-yl)propyl]benzoate
CID 132941857
(4-methoxycarbonylphenyl)methyl 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 17465672

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(cyanomethyl)pyrazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-(cyanomethyl)pyrazol-1-yl]methyl]benzoate (CID 170886303) is methyl 4-[[4-(cyanomethyl)pyrazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-(cyanomethyl)pyrazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-(cyanomethyl)pyrazol-1-yl]methyl]benzoate is COC(=O)c1ccc(Cn2cc(CC#N)cn2)cc1.
What is the InChIKey of methyl 4-[[4-(cyanomethyl)pyrazol-1-yl]methyl]benzoate?
The InChIKey is FKMWGLGOFHQIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c1-19-14(18)13-4-2-11(3-5-13)9-17-10-12(6-7-15)8-16-17/h2-5,8,10H,6,9H2,1H3.
What are the key properties of methyl 4-[[4-(cyanomethyl)pyrazol-1-yl]methyl]benzoate?
methyl 4-[[4-(cyanomethyl)pyrazol-1-yl]methyl]benzoate has a molecular weight of 255.28 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(cyanomethyl)pyrazol-1-yl]methyl]benzoate is sourced from PubChem (CID 170886303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).