4-bromo-N-(3-carbamoyl-1-ethylpyrazol-4-yl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

C12H12BrF3N6O2 — CID 4772969

IUPAC4-bromo-N-(3-carbamoyl-1-ethylpyrazol-4-yl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCCn1cc(NC(=O)c2c(Br)c(C(F)(F)F)nn2C)c(C(N)=O)n1
InChIInChI=1S/C12H12BrF3N6O2/c1-3-22-4-5(7(19-22)10(17)23)18-11(24)8-6(13)9(12(14,15)16)20-21(8)2/h4H,3H2,1-2H3,(H2,17,23)(H,18,24)
InChIKeyOOILMKVSWVYWTG-UHFFFAOYSA-N
MW409.17 g/mol
LogP1.77
Rot. Bonds4

About 4-bromo-N-(3-carbamoyl-1-ethylpyrazol-4-yl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

4-bromo-N-(3-carbamoyl-1-ethylpyrazol-4-yl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 4772969) has the molecular formula C12H12BrF3N6O2 and a molecular weight of 409.17 g/mol. Its IUPAC name is 4-bromo-N-(3-carbamoyl-1-ethylpyrazol-4-yl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(3-carbamoyl-1-ethylpyrazol-4-yl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID4772969
Molecular FormulaC12H12BrF3N6O2
Molecular Weight409.17 g/mol
Exact Mass408.02
IUPAC Name4-bromo-N-(3-carbamoyl-1-ethylpyrazol-4-yl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCCn1cc(NC(=O)c2c(Br)c(C(F)(F)F)nn2C)c(C(N)=O)n1
InChIInChI=1S/C12H12BrF3N6O2/c1-3-22-4-5(7(19-22)10(17)23)18-11(24)8-6(13)9(12(14,15)16)20-21(8)2/h4H,3H2,1-2H3,(H2,17,23)(H,18,24)
InChIKeyOOILMKVSWVYWTG-UHFFFAOYSA-N
XLogP1.77
TPSA107.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.17
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)(1-methyl-4-nitro-1H-pyrazol-3-yl)methanone
CID 699655
1-ethyl-4-{[(1,3,5-trimethyl-1H-pyrazol-4-yl)carbonyl]amino}-1H-pyrazole-3-carboxamide
CID 4772788
4-{[3-(4-bromo-1H-pyrazol-1-yl)propanoyl]amino}-1-methyl-1H-pyrazole-5-carboxamide
CID 4768465
4-{[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)carbonyl]amino}-1-methyl-1H-pyrazole-3-carboxamide
CID 4771958
N-cyclopentyl-4-({[1-(difluoromethyl)-5-methyl-1H-pyrazol-3-yl]carbonyl}amino)-1-ethyl-1H-pyrazole-3-carboxamide
CID 17025340
1-methyl-4-[[(3S)-4,4,4-trifluoro-3-pyrazol-1-ylbutanoyl]amino]pyrazole-3-carboxamide
CID 164642337
4-({[1-(difluoromethyl)-1H-pyrazol-5-yl]carbonyl}amino)-1-methyl-1H-pyrazole-5-carboxamide
CID 4767849
N-(5-carbamoyl-1-methyl-1H-pyrazol-4-yl)-1-(difluoromethyl)-1H-pyrazole-3-carboxamide
CID 4767870
N-[5-(aminocarbonyl)-1-methyl-1H-pyrazol-4-yl]-4-bromo-1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 4768107
N-(5-carbamoyl-1-methyl-1H-pyrazol-4-yl)-4-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 4768135
N-[5-(Aminocarbonyl)-1-methyl-1H-pyrazol-4-YL]-1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 4768469
4-({3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoyl}amino)-1-methyl-1H-pyrazole-5-carboxamide
CID 4768709

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3-carbamoyl-1-ethylpyrazol-4-yl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-N-(3-carbamoyl-1-ethylpyrazol-4-yl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 4772969) is 4-bromo-N-(3-carbamoyl-1-ethylpyrazol-4-yl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-N-(3-carbamoyl-1-ethylpyrazol-4-yl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-N-(3-carbamoyl-1-ethylpyrazol-4-yl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is CCn1cc(NC(=O)c2c(Br)c(C(F)(F)F)nn2C)c(C(N)=O)n1.
What is the InChIKey of 4-bromo-N-(3-carbamoyl-1-ethylpyrazol-4-yl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is OOILMKVSWVYWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3N6O2/c1-3-22-4-5(7(19-22)10(17)23)18-11(24)8-6(13)9(12(14,15)16)20-21(8)2/h4H,3H2,1-2H3,(H2,17,23)(H,18,24).
What are the key properties of 4-bromo-N-(3-carbamoyl-1-ethylpyrazol-4-yl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
4-bromo-N-(3-carbamoyl-1-ethylpyrazol-4-yl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 409.17 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3-carbamoyl-1-ethylpyrazol-4-yl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 4772969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).