N-[[3-(4-fluoro-3-methylphenyl)-1-phenylpyrazol-4-yl]methyl]-5-(3-methyl-4-propan-2-yloxyphenyl)-1,2-oxazole-3-carboxamide

C31H29FN4O3 — CID 155942987

IUPACN-[[3-(4-fluoro-3-methylphenyl)-1-phenylpyrazol-4-yl]methyl]-5-(3-methyl-4-propan-2-yloxyphenyl)-1,2-oxazole-3-carboxamide
SMILESCc1cc(-c2nn(-c3ccccc3)cc2CNC(=O)c2cc(-c3ccc(OC(C)C)c(C)c3)on2)ccc1F
InChIInChI=1S/C31H29FN4O3/c1-19(2)38-28-13-11-22(15-21(28)4)29-16-27(35-39-29)31(37)33-17-24-18-36(25-8-6-5-7-9-25)34-30(24)23-10-12-26(32)20(3)14-23/h5-16,18-19H,17H2,1-4H3,(H,33,37)
InChIKeyWOVNLMLXLAVYPH-UHFFFAOYSA-N
MW524.60 g/mol
LogP6.67
Rot. Bonds8

About N-[[3-(4-fluoro-3-methylphenyl)-1-phenylpyrazol-4-yl]methyl]-5-(3-methyl-4-propan-2-yloxyphenyl)-1,2-oxazole-3-carboxamide

N-[[3-(4-fluoro-3-methylphenyl)-1-phenylpyrazol-4-yl]methyl]-5-(3-methyl-4-propan-2-yloxyphenyl)-1,2-oxazole-3-carboxamide (PubChem CID 155942987) has the molecular formula C31H29FN4O3 and a molecular weight of 524.60 g/mol. Its IUPAC name is N-[[3-(4-fluoro-3-methylphenyl)-1-phenylpyrazol-4-yl]methyl]-5-(3-methyl-4-propan-2-yloxyphenyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[[3-(4-fluoro-3-methylphenyl)-1-phenylpyrazol-4-yl]methyl]-5-(3-methyl-4-propan-2-yloxyphenyl)-1,2-oxazole-3-carboxamide
PubChem CID155942987
Molecular FormulaC31H29FN4O3
Molecular Weight524.60 g/mol
Exact Mass524.22
IUPAC NameN-[[3-(4-fluoro-3-methylphenyl)-1-phenylpyrazol-4-yl]methyl]-5-(3-methyl-4-propan-2-yloxyphenyl)-1,2-oxazole-3-carboxamide
SMILESCc1cc(-c2nn(-c3ccccc3)cc2CNC(=O)c2cc(-c3ccc(OC(C)C)c(C)c3)on2)ccc1F
InChIInChI=1S/C31H29FN4O3/c1-19(2)38-28-13-11-22(15-21(28)4)29-16-27(35-39-29)31(37)33-17-24-18-36(25-8-6-5-7-9-25)34-30(24)23-10-12-26(32)20(3)14-23/h5-16,18-19H,17H2,1-4H3,(H,33,37)
InChIKeyWOVNLMLXLAVYPH-UHFFFAOYSA-N
XLogP6.67
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.60
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-fluoro-3-methylphenyl)-1-phenylpyrazol-4-yl]methyl]-5-(3-methyl-4-propan-2-yloxyphenyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[[3-(4-fluoro-3-methylphenyl)-1-phenylpyrazol-4-yl]methyl]-5-(3-methyl-4-propan-2-yloxyphenyl)-1,2-oxazole-3-carboxamide (CID 155942987) is N-[[3-(4-fluoro-3-methylphenyl)-1-phenylpyrazol-4-yl]methyl]-5-(3-methyl-4-propan-2-yloxyphenyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[[3-(4-fluoro-3-methylphenyl)-1-phenylpyrazol-4-yl]methyl]-5-(3-methyl-4-propan-2-yloxyphenyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[[3-(4-fluoro-3-methylphenyl)-1-phenylpyrazol-4-yl]methyl]-5-(3-methyl-4-propan-2-yloxyphenyl)-1,2-oxazole-3-carboxamide is Cc1cc(-c2nn(-c3ccccc3)cc2CNC(=O)c2cc(-c3ccc(OC(C)C)c(C)c3)on2)ccc1F.
What is the InChIKey of N-[[3-(4-fluoro-3-methylphenyl)-1-phenylpyrazol-4-yl]methyl]-5-(3-methyl-4-propan-2-yloxyphenyl)-1,2-oxazole-3-carboxamide?
The InChIKey is WOVNLMLXLAVYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN4O3/c1-19(2)38-28-13-11-22(15-21(28)4)29-16-27(35-39-29)31(37)33-17-24-18-36(25-8-6-5-7-9-25)34-30(24)23-10-12-26(32)20(3)14-23/h5-16,18-19H,17H2,1-4H3,(H,33,37).
What are the key properties of N-[[3-(4-fluoro-3-methylphenyl)-1-phenylpyrazol-4-yl]methyl]-5-(3-methyl-4-propan-2-yloxyphenyl)-1,2-oxazole-3-carboxamide?
N-[[3-(4-fluoro-3-methylphenyl)-1-phenylpyrazol-4-yl]methyl]-5-(3-methyl-4-propan-2-yloxyphenyl)-1,2-oxazole-3-carboxamide has a molecular weight of 524.60 g/mol, XLogP of 6.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-fluoro-3-methylphenyl)-1-phenylpyrazol-4-yl]methyl]-5-(3-methyl-4-propan-2-yloxyphenyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 155942987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).