N-[(4-methylphenyl)methyl]-3-phenyl-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxamide

C27H25N5O2 — CID 23723285

IUPACN-[(4-methylphenyl)methyl]-3-phenyl-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxamide
SMILESCc1ccc(CNC(=O)c2cc(-c3ccccc3)nn2CC2CC(c3cccnc3)=NO2)cc1
InChIInChI=1S/C27H25N5O2/c1-19-9-11-20(12-10-19)16-29-27(33)26-15-24(21-6-3-2-4-7-21)30-32(26)18-23-14-25(31-34-23)22-8-5-13-28-17-22/h2-13,15,17,23H,14,16,18H2,1H3,(H,29,33)
InChIKeyJWWYHMGVNQSFJZ-UHFFFAOYSA-N
MW451.53 g/mol
LogP4.38
Rot. Bonds7

About N-[(4-methylphenyl)methyl]-3-phenyl-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxamide

N-[(4-methylphenyl)methyl]-3-phenyl-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxamide (PubChem CID 23723285) has the molecular formula C27H25N5O2 and a molecular weight of 451.53 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-3-phenyl-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-3-phenyl-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxamide
PubChem CID23723285
Molecular FormulaC27H25N5O2
Molecular Weight451.53 g/mol
Exact Mass451.20
IUPAC NameN-[(4-methylphenyl)methyl]-3-phenyl-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxamide
SMILESCc1ccc(CNC(=O)c2cc(-c3ccccc3)nn2CC2CC(c3cccnc3)=NO2)cc1
InChIInChI=1S/C27H25N5O2/c1-19-9-11-20(12-10-19)16-29-27(33)26-15-24(21-6-3-2-4-7-21)30-32(26)18-23-14-25(31-34-23)22-8-5-13-28-17-22/h2-13,15,17,23H,14,16,18H2,1H3,(H,29,33)
InChIKeyJWWYHMGVNQSFJZ-UHFFFAOYSA-N
XLogP4.38
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-3-phenyl-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-3-phenyl-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxamide (CID 23723285) is N-[(4-methylphenyl)methyl]-3-phenyl-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-3-phenyl-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-3-phenyl-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxamide is Cc1ccc(CNC(=O)c2cc(-c3ccccc3)nn2CC2CC(c3cccnc3)=NO2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-3-phenyl-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxamide?
The InChIKey is JWWYHMGVNQSFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O2/c1-19-9-11-20(12-10-19)16-29-27(33)26-15-24(21-6-3-2-4-7-21)30-32(26)18-23-14-25(31-34-23)22-8-5-13-28-17-22/h2-13,15,17,23H,14,16,18H2,1H3,(H,29,33).
What are the key properties of N-[(4-methylphenyl)methyl]-3-phenyl-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxamide?
N-[(4-methylphenyl)methyl]-3-phenyl-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxamide has a molecular weight of 451.53 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-3-phenyl-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 23723285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).