N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(3-chloro-2-pyridinyl)-1,2-oxazole-3-carboxamide

C21H12ClF6N5O2 — CID 151929380

IUPACN-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(3-chloro-2-pyridinyl)-1,2-oxazole-3-carboxamide
SMILESO=C(Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)c1cc(-c2ncccc2Cl)on1
InChIInChI=1S/C21H12ClF6N5O2/c22-15-2-1-5-29-18(15)17-7-16(32-35-17)19(34)31-13-8-30-33(10-13)9-11-3-4-12(20(23,24)25)6-14(11)21(26,27)28/h1-8,10H,9H2,(H,31,34)
InChIKeySYLOJGQFIOMIHP-UHFFFAOYSA-N
MW515.80 g/mol
LogP5.92
Rot. Bonds5

About N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(3-chloro-2-pyridinyl)-1,2-oxazole-3-carboxamide

N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(3-chloro-2-pyridinyl)-1,2-oxazole-3-carboxamide (PubChem CID 151929380) has the molecular formula C21H12ClF6N5O2 and a molecular weight of 515.80 g/mol. Its IUPAC name is N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(3-chloro-2-pyridinyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(3-chloro-2-pyridinyl)-1,2-oxazole-3-carboxamide
PubChem CID151929380
Molecular FormulaC21H12ClF6N5O2
Molecular Weight515.80 g/mol
Exact Mass515.06
IUPAC NameN-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(3-chloro-2-pyridinyl)-1,2-oxazole-3-carboxamide
SMILESO=C(Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)c1cc(-c2ncccc2Cl)on1
InChIInChI=1S/C21H12ClF6N5O2/c22-15-2-1-5-29-18(15)17-7-16(32-35-17)19(34)31-13-8-30-33(10-13)9-11-3-4-12(20(23,24)25)6-14(11)21(26,27)28/h1-8,10H,9H2,(H,31,34)
InChIKeySYLOJGQFIOMIHP-UHFFFAOYSA-N
XLogP5.92
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.80
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-(pyrimidin-2-ylamino)-1,3-thiazole-5-carboxamide
CID 157022856
N-[1-[[2-(1,1-difluoroethyl)-4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxamide
CID 166629916
5-pyridin-2-yl-N-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide
CID 146220594
N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(3-fluoro-2-pyridinyl)-1,2-oxazole-3-carboxamide
CID 146220549
N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-phenylpyridine-3-carboxamide
CID 153087365
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 4865164
N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyrimidin-2-yl-1,2-oxazole-3-carboxamide
CID 148576117
N-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide
CID 146220578
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19447936
N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide
CID 156596090
N-(1-benzylpyrazol-4-yl)-5-(1,3-thiazol-2-yl)-1,2-oxazole-3-carboxamide
CID 146220638
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267705

Frequently Asked Questions

What is the IUPAC name of N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(3-chloro-2-pyridinyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(3-chloro-2-pyridinyl)-1,2-oxazole-3-carboxamide (CID 151929380) is N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(3-chloro-2-pyridinyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(3-chloro-2-pyridinyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(3-chloro-2-pyridinyl)-1,2-oxazole-3-carboxamide is O=C(Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)c1cc(-c2ncccc2Cl)on1.
What is the InChIKey of N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(3-chloro-2-pyridinyl)-1,2-oxazole-3-carboxamide?
The InChIKey is SYLOJGQFIOMIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF6N5O2/c22-15-2-1-5-29-18(15)17-7-16(32-35-17)19(34)31-13-8-30-33(10-13)9-11-3-4-12(20(23,24)25)6-14(11)21(26,27)28/h1-8,10H,9H2,(H,31,34).
What are the key properties of N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(3-chloro-2-pyridinyl)-1,2-oxazole-3-carboxamide?
N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(3-chloro-2-pyridinyl)-1,2-oxazole-3-carboxamide has a molecular weight of 515.80 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(3-chloro-2-pyridinyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 151929380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).