(4-cyanophenyl)methyl 4-methoxy-1-phenylpyrazole-3-carboxylate

C19H15N3O3 — CID 4792907

IUPAC(4-cyanophenyl)methyl 4-methoxy-1-phenylpyrazole-3-carboxylate
SMILESCOc1cn(-c2ccccc2)nc1C(=O)OCc1ccc(C#N)cc1
InChIInChI=1S/C19H15N3O3/c1-24-17-12-22(16-5-3-2-4-6-16)21-18(17)19(23)25-13-15-9-7-14(11-20)8-10-15/h2-10,12H,13H2,1H3
InChIKeyQKXQDXPKZMOUPX-UHFFFAOYSA-N
MW333.35 g/mol
LogP3.11
Rot. Bonds5

About (4-cyanophenyl)methyl 4-methoxy-1-phenylpyrazole-3-carboxylate

(4-cyanophenyl)methyl 4-methoxy-1-phenylpyrazole-3-carboxylate (PubChem CID 4792907) has the molecular formula C19H15N3O3 and a molecular weight of 333.35 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 4-methoxy-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 4-methoxy-1-phenylpyrazole-3-carboxylate
PubChem CID4792907
Molecular FormulaC19H15N3O3
Molecular Weight333.35 g/mol
Exact Mass333.11
IUPAC Name(4-cyanophenyl)methyl 4-methoxy-1-phenylpyrazole-3-carboxylate
SMILESCOc1cn(-c2ccccc2)nc1C(=O)OCc1ccc(C#N)cc1
InChIInChI=1S/C19H15N3O3/c1-24-17-12-22(16-5-3-2-4-6-16)21-18(17)19(23)25-13-15-9-7-14(11-20)8-10-15/h2-10,12H,13H2,1H3
InChIKeyQKXQDXPKZMOUPX-UHFFFAOYSA-N
XLogP3.11
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 4-methoxy-1-phenylpyrazole-3-carboxylate?
The IUPAC name of (4-cyanophenyl)methyl 4-methoxy-1-phenylpyrazole-3-carboxylate (CID 4792907) is (4-cyanophenyl)methyl 4-methoxy-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for (4-cyanophenyl)methyl 4-methoxy-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for (4-cyanophenyl)methyl 4-methoxy-1-phenylpyrazole-3-carboxylate is COc1cn(-c2ccccc2)nc1C(=O)OCc1ccc(C#N)cc1.
What is the InChIKey of (4-cyanophenyl)methyl 4-methoxy-1-phenylpyrazole-3-carboxylate?
The InChIKey is QKXQDXPKZMOUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O3/c1-24-17-12-22(16-5-3-2-4-6-16)21-18(17)19(23)25-13-15-9-7-14(11-20)8-10-15/h2-10,12H,13H2,1H3.
What are the key properties of (4-cyanophenyl)methyl 4-methoxy-1-phenylpyrazole-3-carboxylate?
(4-cyanophenyl)methyl 4-methoxy-1-phenylpyrazole-3-carboxylate has a molecular weight of 333.35 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 4-methoxy-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 4792907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).