(5S)-3-(2-fluorophenyl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-methyl-4H-1,2-oxazole-5-carboxamide

C21H18F2N4O2 — CID 51497722

IUPAC(5S)-3-(2-fluorophenyl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-methyl-4H-1,2-oxazole-5-carboxamide
SMILESC[C@@]1(C(=O)Nc2cnn(Cc3ccc(F)cc3)c2)CC(c2ccccc2F)=NO1
InChIInChI=1S/C21H18F2N4O2/c1-21(10-19(26-29-21)17-4-2-3-5-18(17)23)20(28)25-16-11-24-27(13-16)12-14-6-8-15(22)9-7-14/h2-9,11,13H,10,12H2,1H3,(H,25,28)/t21-/m0/s1
InChIKeyZERYKTGIFSHPQO-NRFANRHFSA-N
MW396.40 g/mol
LogP3.73
Rot. Bonds5

About (5S)-3-(2-fluorophenyl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-methyl-4H-1,2-oxazole-5-carboxamide

(5S)-3-(2-fluorophenyl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-methyl-4H-1,2-oxazole-5-carboxamide (PubChem CID 51497722) has the molecular formula C21H18F2N4O2 and a molecular weight of 396.40 g/mol. Its IUPAC name is (5S)-3-(2-fluorophenyl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-methyl-4H-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name(5S)-3-(2-fluorophenyl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-methyl-4H-1,2-oxazole-5-carboxamide
PubChem CID51497722
Molecular FormulaC21H18F2N4O2
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC Name(5S)-3-(2-fluorophenyl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-methyl-4H-1,2-oxazole-5-carboxamide
SMILESC[C@@]1(C(=O)Nc2cnn(Cc3ccc(F)cc3)c2)CC(c2ccccc2F)=NO1
InChIInChI=1S/C21H18F2N4O2/c1-21(10-19(26-29-21)17-4-2-3-5-18(17)23)20(28)25-16-11-24-27(13-16)12-14-6-8-15(22)9-7-14/h2-9,11,13H,10,12H2,1H3,(H,25,28)/t21-/m0/s1
InChIKeyZERYKTGIFSHPQO-NRFANRHFSA-N
XLogP3.73
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 17088846
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19411730
[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamic acid
CID 69075469
(5R)-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-3-(2-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxamide
CID 97465267
(1R)-N-(1-benzylpyrazol-4-yl)-2,2-dichloro-1-methylcyclopropane-1-carboxamide
CID 7770311
1-(3-chloro-4-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]urea
CID 25237620
1-(1-benzylpyrazol-4-yl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342547
2,5-dichloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 4125276
3-(2-fluorophenyl)-5-methyl-N-[[1-(piperidin-1-ylmethyl)cyclopropyl]methyl]-4H-1,2-oxazole-5-carboxamide
CID 91957305
2,6-dichloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 1225286
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342399
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 5093515

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(2-fluorophenyl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-methyl-4H-1,2-oxazole-5-carboxamide?
The IUPAC name of (5S)-3-(2-fluorophenyl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-methyl-4H-1,2-oxazole-5-carboxamide (CID 51497722) is (5S)-3-(2-fluorophenyl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-methyl-4H-1,2-oxazole-5-carboxamide.
What is the SMILES notation for (5S)-3-(2-fluorophenyl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-methyl-4H-1,2-oxazole-5-carboxamide?
The canonical SMILES for (5S)-3-(2-fluorophenyl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-methyl-4H-1,2-oxazole-5-carboxamide is C[C@@]1(C(=O)Nc2cnn(Cc3ccc(F)cc3)c2)CC(c2ccccc2F)=NO1.
What is the InChIKey of (5S)-3-(2-fluorophenyl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-methyl-4H-1,2-oxazole-5-carboxamide?
The InChIKey is ZERYKTGIFSHPQO-NRFANRHFSA-N. The full InChI is InChI=1S/C21H18F2N4O2/c1-21(10-19(26-29-21)17-4-2-3-5-18(17)23)20(28)25-16-11-24-27(13-16)12-14-6-8-15(22)9-7-14/h2-9,11,13H,10,12H2,1H3,(H,25,28)/t21-/m0/s1.
What are the key properties of (5S)-3-(2-fluorophenyl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-methyl-4H-1,2-oxazole-5-carboxamide?
(5S)-3-(2-fluorophenyl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-methyl-4H-1,2-oxazole-5-carboxamide has a molecular weight of 396.40 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(2-fluorophenyl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-methyl-4H-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 51497722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).