(1-cyclopropyltetrazol-5-yl)methyl 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate

C23H22N6O4 — CID 55553500

IUPAC(1-cyclopropyltetrazol-5-yl)methyl 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate
SMILESCOc1ccc(-c2cn(-c3ccccc3)nc2C(=O)OCc2nnnn2C2CC2)cc1OC
InChIInChI=1S/C23H22N6O4/c1-31-19-11-8-15(12-20(19)32-2)18-13-28(16-6-4-3-5-7-16)25-22(18)23(30)33-14-21-24-26-27-29(21)17-9-10-17/h3-8,11-13,17H,9-10,14H2,1-2H3
InChIKeyIXTVYEPHQLJGBW-UHFFFAOYSA-N
MW446.47 g/mol
LogP3.23
Rot. Bonds8

About (1-cyclopropyltetrazol-5-yl)methyl 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate

(1-cyclopropyltetrazol-5-yl)methyl 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate (PubChem CID 55553500) has the molecular formula C23H22N6O4 and a molecular weight of 446.47 g/mol. Its IUPAC name is (1-cyclopropyltetrazol-5-yl)methyl 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Name(1-cyclopropyltetrazol-5-yl)methyl 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate
PubChem CID55553500
Molecular FormulaC23H22N6O4
Molecular Weight446.47 g/mol
Exact Mass446.17
IUPAC Name(1-cyclopropyltetrazol-5-yl)methyl 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate
SMILESCOc1ccc(-c2cn(-c3ccccc3)nc2C(=O)OCc2nnnn2C2CC2)cc1OC
InChIInChI=1S/C23H22N6O4/c1-31-19-11-8-15(12-20(19)32-2)18-13-28(16-6-4-3-5-7-16)25-22(18)23(30)33-14-21-24-26-27-29(21)17-9-10-17/h3-8,11-13,17H,9-10,14H2,1-2H3
InChIKeyIXTVYEPHQLJGBW-UHFFFAOYSA-N
XLogP3.23
TPSA106.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (1-cyclopropyltetrazol-5-yl)methyl 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate?
The IUPAC name of (1-cyclopropyltetrazol-5-yl)methyl 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate (CID 55553500) is (1-cyclopropyltetrazol-5-yl)methyl 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for (1-cyclopropyltetrazol-5-yl)methyl 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for (1-cyclopropyltetrazol-5-yl)methyl 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate is COc1ccc(-c2cn(-c3ccccc3)nc2C(=O)OCc2nnnn2C2CC2)cc1OC.
What is the InChIKey of (1-cyclopropyltetrazol-5-yl)methyl 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate?
The InChIKey is IXTVYEPHQLJGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O4/c1-31-19-11-8-15(12-20(19)32-2)18-13-28(16-6-4-3-5-7-16)25-22(18)23(30)33-14-21-24-26-27-29(21)17-9-10-17/h3-8,11-13,17H,9-10,14H2,1-2H3.
What are the key properties of (1-cyclopropyltetrazol-5-yl)methyl 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate?
(1-cyclopropyltetrazol-5-yl)methyl 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate has a molecular weight of 446.47 g/mol, XLogP of 3.23, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclopropyltetrazol-5-yl)methyl 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 55553500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).