pyridin-3-ylmethyl 1-phenylpyrazole-4-carboxylate

C16H13N3O2 — CID 75485194

IUPACpyridin-3-ylmethyl 1-phenylpyrazole-4-carboxylate
SMILESO=C(OCc1cccnc1)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C16H13N3O2/c20-16(21-12-13-5-4-8-17-9-13)14-10-18-19(11-14)15-6-2-1-3-7-15/h1-11H,12H2
InChIKeyKTJBQRURQLVYNK-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.62
Rot. Bonds4

About pyridin-3-ylmethyl 1-phenylpyrazole-4-carboxylate

pyridin-3-ylmethyl 1-phenylpyrazole-4-carboxylate (PubChem CID 75485194) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is pyridin-3-ylmethyl 1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Namepyridin-3-ylmethyl 1-phenylpyrazole-4-carboxylate
PubChem CID75485194
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Namepyridin-3-ylmethyl 1-phenylpyrazole-4-carboxylate
SMILESO=C(OCc1cccnc1)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C16H13N3O2/c20-16(21-12-13-5-4-8-17-9-13)14-10-18-19(11-14)15-6-2-1-3-7-15/h1-11H,12H2
InChIKeyKTJBQRURQLVYNK-UHFFFAOYSA-N
XLogP2.62
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze pyridin-3-ylmethyl 1-phenylpyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1-phenylpyrazol-4-yl)-2-pyridin-3-ylethanone
CID 105127838
2-oxopropyl 1-phenylpyrazole-4-carboxylate
CID 55425880
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 1-phenylpyrazole-4-carboxylate
CID 18166388
(E)-but-2-enedioic acid;pyridin-3-ylmethyl pyridine-3-carboxylate
CID 53249666
(4-phenylphenyl)methyl pyridine-3-carboxylate
CID 9414004
[2-(diethylamino)-2-oxoethyl] 1-phenylpyrazole-4-carboxylate
CID 55425881
pyridin-3-ylmethyl 3-aminobenzoate
CID 61321631
4-oxo-4-(1-phenylpyrazol-4-yl)butanoic acid
CID 43322472
(5-tert-butyl-3-pyridinyl)methyl 1-(3-bromophenyl)pyrazole-4-carboxylate
CID 166372918
(4-pyrazol-1-ylphenyl)methyl 1-methylpyrazole-4-carboxylate
CID 40767413
[4-(pyridine-3-carbonyloxymethyl)phenyl]methyl pyridine-3-carboxylate
CID 9413213
pyridin-3-ylmethyl 3-(5-phenylbenzimidazol-1-yl)benzoate
CID 22741872

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl 1-phenylpyrazole-4-carboxylate?
The IUPAC name of pyridin-3-ylmethyl 1-phenylpyrazole-4-carboxylate (CID 75485194) is pyridin-3-ylmethyl 1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for pyridin-3-ylmethyl 1-phenylpyrazole-4-carboxylate?
The canonical SMILES for pyridin-3-ylmethyl 1-phenylpyrazole-4-carboxylate is O=C(OCc1cccnc1)c1cnn(-c2ccccc2)c1.
What is the InChIKey of pyridin-3-ylmethyl 1-phenylpyrazole-4-carboxylate?
The InChIKey is KTJBQRURQLVYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2/c20-16(21-12-13-5-4-8-17-9-13)14-10-18-19(11-14)15-6-2-1-3-7-15/h1-11H,12H2.
What are the key properties of pyridin-3-ylmethyl 1-phenylpyrazole-4-carboxylate?
pyridin-3-ylmethyl 1-phenylpyrazole-4-carboxylate has a molecular weight of 279.30 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl 1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 75485194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).