N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide

C21H16ClFN4O2 — CID 19410544

IUPACN-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
SMILESCc1ccc(-c2cc(C(=O)Nc3cnn(Cc4c(F)cccc4Cl)c3)no2)cc1
InChIInChI=1S/C21H16ClFN4O2/c1-13-5-7-14(8-6-13)20-9-19(26-29-20)21(28)25-15-10-24-27(11-15)12-16-17(22)3-2-4-18(16)23/h2-11H,12H2,1H3,(H,25,28)
InChIKeyLRSVDTSRLJGTBU-UHFFFAOYSA-N
MW410.84 g/mol
LogP4.94
Rot. Bonds5

About N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide

N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide (PubChem CID 19410544) has the molecular formula C21H16ClFN4O2 and a molecular weight of 410.84 g/mol. Its IUPAC name is N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
PubChem CID19410544
Molecular FormulaC21H16ClFN4O2
Molecular Weight410.84 g/mol
Exact Mass410.09
IUPAC NameN-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
SMILESCc1ccc(-c2cc(C(=O)Nc3cnn(Cc4c(F)cccc4Cl)c3)no2)cc1
InChIInChI=1S/C21H16ClFN4O2/c1-13-5-7-14(8-6-13)20-9-19(26-29-20)21(28)25-15-10-24-27(11-15)12-16-17(22)3-2-4-18(16)23/h2-11H,12H2,1H3,(H,25,28)
InChIKeyLRSVDTSRLJGTBU-UHFFFAOYSA-N
XLogP4.94
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.84
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide (CID 19410544) is N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide is Cc1ccc(-c2cc(C(=O)Nc3cnn(Cc4c(F)cccc4Cl)c3)no2)cc1.
What is the InChIKey of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide?
The InChIKey is LRSVDTSRLJGTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN4O2/c1-13-5-7-14(8-6-13)20-9-19(26-29-20)21(28)25-15-10-24-27(11-15)12-16-17(22)3-2-4-18(16)23/h2-11H,12H2,1H3,(H,25,28).
What are the key properties of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide?
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide has a molecular weight of 410.84 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 19410544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).