1-[5-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone

C27H24ClN5O2 — CID 156612763

IUPAC1-[5-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2nnn(-c3cccc(Cl)c3)c2C)CC1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C27H24ClN5O2/c1-18-27(29-31-32(18)23-10-6-9-22(28)15-23)25-16-26(33(30-25)19(2)34)21-11-13-24(14-12-21)35-17-20-7-4-3-5-8-20/h3-15,26H,16-17H2,1-2H3
InChIKeyAFUBOPZHKDRBBQ-UHFFFAOYSA-N
MW485.98 g/mol
LogP5.51
Rot. Bonds6

About 1-[5-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone

1-[5-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 156612763) has the molecular formula C27H24ClN5O2 and a molecular weight of 485.98 g/mol. Its IUPAC name is 1-[5-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID156612763
Molecular FormulaC27H24ClN5O2
Molecular Weight485.98 g/mol
Exact Mass485.16
IUPAC Name1-[5-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2nnn(-c3cccc(Cl)c3)c2C)CC1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C27H24ClN5O2/c1-18-27(29-31-32(18)23-10-6-9-22(28)15-23)25-16-26(33(30-25)19(2)34)21-11-13-24(14-12-21)35-17-20-7-4-3-5-8-20/h3-15,26H,16-17H2,1-2H3
InChIKeyAFUBOPZHKDRBBQ-UHFFFAOYSA-N
XLogP5.51
TPSA72.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.98
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[5-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 156612763) is 1-[5-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[5-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[5-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is CC(=O)N1N=C(c2nnn(-c3cccc(Cl)c3)c2C)CC1c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 1-[5-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is AFUBOPZHKDRBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O2/c1-18-27(29-31-32(18)23-10-6-9-22(28)15-23)25-16-26(33(30-25)19(2)34)21-11-13-24(14-12-21)35-17-20-7-4-3-5-8-20/h3-15,26H,16-17H2,1-2H3.
What are the key properties of 1-[5-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
1-[5-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 485.98 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 156612763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).