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

C22H18ClFN4O2 — CID 47036948

IUPACN-[(1-benzylpyrazol-4-yl)methyl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)NCc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C22H18ClFN4O2/c1-14-19(21(27-30-14)20-17(23)8-5-9-18(20)24)22(29)25-10-16-11-26-28(13-16)12-15-6-3-2-4-7-15/h2-9,11,13H,10,12H2,1H3,(H,25,29)
InChIKeyDPACDMOKVQUKPS-UHFFFAOYSA-N
MW424.86 g/mol
LogP4.62
Rot. Bonds6

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

N-[(1-benzylpyrazol-4-yl)methyl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 47036948) has the molecular formula C22H18ClFN4O2 and a molecular weight of 424.86 g/mol. Its IUPAC name is N-[(1-benzylpyrazol-4-yl)methyl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1-benzylpyrazol-4-yl)methyl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID47036948
Molecular FormulaC22H18ClFN4O2
Molecular Weight424.86 g/mol
Exact Mass424.11
IUPAC NameN-[(1-benzylpyrazol-4-yl)methyl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)NCc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C22H18ClFN4O2/c1-14-19(21(27-30-14)20-17(23)8-5-9-18(20)24)22(29)25-10-16-11-26-28(13-16)12-15-6-3-2-4-7-15/h2-9,11,13H,10,12H2,1H3,(H,25,29)
InChIKeyDPACDMOKVQUKPS-UHFFFAOYSA-N
XLogP4.62
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.86
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpyrazol-4-yl)methyl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[(1-benzylpyrazol-4-yl)methyl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide (CID 47036948) is N-[(1-benzylpyrazol-4-yl)methyl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[(1-benzylpyrazol-4-yl)methyl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[(1-benzylpyrazol-4-yl)methyl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NCc1cnn(Cc2ccccc2)c1.
What is the InChIKey of N-[(1-benzylpyrazol-4-yl)methyl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is DPACDMOKVQUKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4O2/c1-14-19(21(27-30-14)20-17(23)8-5-9-18(20)24)22(29)25-10-16-11-26-28(13-16)12-15-6-3-2-4-7-15/h2-9,11,13H,10,12H2,1H3,(H,25,29).
What are the key properties of N-[(1-benzylpyrazol-4-yl)methyl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
N-[(1-benzylpyrazol-4-yl)methyl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 424.86 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpyrazol-4-yl)methyl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 47036948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).