1-methyl-3-(3-oxo-4H-1,4-benzoxazin-8-yl)-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide

C20H13F6N5O3 — CID 171093636

IUPAC1-methyl-3-(3-oxo-4H-1,4-benzoxazin-8-yl)-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide
SMILESCn1nc(-c2cccc3c2OCC(=O)N3)c(C(F)(F)F)c1C(=O)Nc1ccnc(C(F)(F)F)c1
InChIInChI=1S/C20H13F6N5O3/c1-31-16(18(33)28-9-5-6-27-12(7-9)19(21,22)23)14(20(24,25)26)15(30-31)10-3-2-4-11-17(10)34-8-13(32)29-11/h2-7H,8H2,1H3,(H,29,32)(H,27,28,33)
InChIKeyWNLQQAGTWACLRN-UHFFFAOYSA-N
MW485.34 g/mol
LogP4.10
Rot. Bonds3

About 1-methyl-3-(3-oxo-4H-1,4-benzoxazin-8-yl)-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide

1-methyl-3-(3-oxo-4H-1,4-benzoxazin-8-yl)-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide (PubChem CID 171093636) has the molecular formula C20H13F6N5O3 and a molecular weight of 485.34 g/mol. Its IUPAC name is 1-methyl-3-(3-oxo-4H-1,4-benzoxazin-8-yl)-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-methyl-3-(3-oxo-4H-1,4-benzoxazin-8-yl)-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide
PubChem CID171093636
Molecular FormulaC20H13F6N5O3
Molecular Weight485.34 g/mol
Exact Mass485.09
IUPAC Name1-methyl-3-(3-oxo-4H-1,4-benzoxazin-8-yl)-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide
SMILESCn1nc(-c2cccc3c2OCC(=O)N3)c(C(F)(F)F)c1C(=O)Nc1ccnc(C(F)(F)F)c1
InChIInChI=1S/C20H13F6N5O3/c1-31-16(18(33)28-9-5-6-27-12(7-9)19(21,22)23)14(20(24,25)26)15(30-31)10-3-2-4-11-17(10)34-8-13(32)29-11/h2-7H,8H2,1H3,(H,29,32)(H,27,28,33)
InChIKeyWNLQQAGTWACLRN-UHFFFAOYSA-N
XLogP4.10
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.34
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1,3-benzodioxol-4-yl)-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide
CID 171093682
1-methyl-3-(1-methylindazol-7-yl)-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide
CID 171093563
1-methyl-3-(6-methyl-1,3-benzothiazol-7-yl)-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide
CID 171093549
1-methyl-3-[[2-[3-[methyl-[1-methyl-4-(trifluoromethyl)-5-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]pyrazol-3-yl]amino]phenyl]phenoxy]methyl]-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide
CID 171093794
N-(3-methoxyphenyl)-3-oxo-4H-1,4-benzoxazine-8-carboxamide
CID 110701603
4-cyclopropyl-3-(2-methylbenzotriazol-4-yl)-N-[2-(trifluoromethyl)-4-pyridinyl]-1,2-thiazole-5-carboxamide
CID 171095920
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-4H-1,4-benzoxazine-8-carboxamide
CID 110701635
3-cyclopropyl-1-methyl-N-(2-methylsulfanyl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide;oxolane
CID 166528777
4-[[3-cyclopropyl-1-methyl-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]pyridine-2-carboxamide;methylcyclopentane
CID 166528731
1-methyl-5-quinolin-5-yl-N-[2-(trifluoromethyl)-4-pyridinyl]imidazole-2-carboxamide
CID 156577181
3-(3-oxo-4H-1,4-benzoxazin-8-yl)-1H-pyrazole-5-carboxylic acid
CID 117401126
N-(3-chloro-4-methoxyphenyl)-3-oxo-4H-1,4-benzoxazine-8-carboxamide
CID 110701599

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(3-oxo-4H-1,4-benzoxazin-8-yl)-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide?
The IUPAC name of 1-methyl-3-(3-oxo-4H-1,4-benzoxazin-8-yl)-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide (CID 171093636) is 1-methyl-3-(3-oxo-4H-1,4-benzoxazin-8-yl)-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide.
What is the SMILES notation for 1-methyl-3-(3-oxo-4H-1,4-benzoxazin-8-yl)-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide?
The canonical SMILES for 1-methyl-3-(3-oxo-4H-1,4-benzoxazin-8-yl)-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide is Cn1nc(-c2cccc3c2OCC(=O)N3)c(C(F)(F)F)c1C(=O)Nc1ccnc(C(F)(F)F)c1.
What is the InChIKey of 1-methyl-3-(3-oxo-4H-1,4-benzoxazin-8-yl)-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide?
The InChIKey is WNLQQAGTWACLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F6N5O3/c1-31-16(18(33)28-9-5-6-27-12(7-9)19(21,22)23)14(20(24,25)26)15(30-31)10-3-2-4-11-17(10)34-8-13(32)29-11/h2-7H,8H2,1H3,(H,29,32)(H,27,28,33).
What are the key properties of 1-methyl-3-(3-oxo-4H-1,4-benzoxazin-8-yl)-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide?
1-methyl-3-(3-oxo-4H-1,4-benzoxazin-8-yl)-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide has a molecular weight of 485.34 g/mol, XLogP of 4.10, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(3-oxo-4H-1,4-benzoxazin-8-yl)-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide is sourced from PubChem (CID 171093636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).