N-(2-methyl-5-phenylmethoxyphenyl)-1-phenyl-5-propylpyrazole-4-carboxamide

C27H27N3O2 — CID 118725457

IUPACN-(2-methyl-5-phenylmethoxyphenyl)-1-phenyl-5-propylpyrazole-4-carboxamide
SMILESCCCc1c(C(=O)Nc2cc(OCc3ccccc3)ccc2C)cnn1-c1ccccc1
InChIInChI=1S/C27H27N3O2/c1-3-10-26-24(18-28-30(26)22-13-8-5-9-14-22)27(31)29-25-17-23(16-15-20(25)2)32-19-21-11-6-4-7-12-21/h4-9,11-18H,3,10,19H2,1-2H3,(H,29,31)
InChIKeyXKEARLUELXEUQP-UHFFFAOYSA-N
MW425.53 g/mol
LogP5.96
Rot. Bonds8

About N-(2-methyl-5-phenylmethoxyphenyl)-1-phenyl-5-propylpyrazole-4-carboxamide

N-(2-methyl-5-phenylmethoxyphenyl)-1-phenyl-5-propylpyrazole-4-carboxamide (PubChem CID 118725457) has the molecular formula C27H27N3O2 and a molecular weight of 425.53 g/mol. Its IUPAC name is N-(2-methyl-5-phenylmethoxyphenyl)-1-phenyl-5-propylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-methyl-5-phenylmethoxyphenyl)-1-phenyl-5-propylpyrazole-4-carboxamide
PubChem CID118725457
Molecular FormulaC27H27N3O2
Molecular Weight425.53 g/mol
Exact Mass425.21
IUPAC NameN-(2-methyl-5-phenylmethoxyphenyl)-1-phenyl-5-propylpyrazole-4-carboxamide
SMILESCCCc1c(C(=O)Nc2cc(OCc3ccccc3)ccc2C)cnn1-c1ccccc1
InChIInChI=1S/C27H27N3O2/c1-3-10-26-24(18-28-30(26)22-13-8-5-9-14-22)27(31)29-25-17-23(16-15-20(25)2)32-19-21-11-6-4-7-12-21/h4-9,11-18H,3,10,19H2,1-2H3,(H,29,31)
InChIKeyXKEARLUELXEUQP-UHFFFAOYSA-N
XLogP5.96
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-5-phenylmethoxyphenyl)-1-phenyl-5-propylpyrazole-4-carboxamide?
The IUPAC name of N-(2-methyl-5-phenylmethoxyphenyl)-1-phenyl-5-propylpyrazole-4-carboxamide (CID 118725457) is N-(2-methyl-5-phenylmethoxyphenyl)-1-phenyl-5-propylpyrazole-4-carboxamide.
What is the SMILES notation for N-(2-methyl-5-phenylmethoxyphenyl)-1-phenyl-5-propylpyrazole-4-carboxamide?
The canonical SMILES for N-(2-methyl-5-phenylmethoxyphenyl)-1-phenyl-5-propylpyrazole-4-carboxamide is CCCc1c(C(=O)Nc2cc(OCc3ccccc3)ccc2C)cnn1-c1ccccc1.
What is the InChIKey of N-(2-methyl-5-phenylmethoxyphenyl)-1-phenyl-5-propylpyrazole-4-carboxamide?
The InChIKey is XKEARLUELXEUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2/c1-3-10-26-24(18-28-30(26)22-13-8-5-9-14-22)27(31)29-25-17-23(16-15-20(25)2)32-19-21-11-6-4-7-12-21/h4-9,11-18H,3,10,19H2,1-2H3,(H,29,31).
What are the key properties of N-(2-methyl-5-phenylmethoxyphenyl)-1-phenyl-5-propylpyrazole-4-carboxamide?
N-(2-methyl-5-phenylmethoxyphenyl)-1-phenyl-5-propylpyrazole-4-carboxamide has a molecular weight of 425.53 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-5-phenylmethoxyphenyl)-1-phenyl-5-propylpyrazole-4-carboxamide is sourced from PubChem (CID 118725457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).