3-bromo-1-(5-chloro-1,2-dihydropyridin-6-yl)-N-[2,4-dibromo-6-(methylcarbamoyl)phenyl]pyrazole-5-carboxamide

C17H13Br3ClN5O2 — CID 143049913

IUPAC3-bromo-1-(5-chloro-1,2-dihydropyridin-6-yl)-N-[2,4-dibromo-6-(methylcarbamoyl)phenyl]pyrazole-5-carboxamide
SMILESCNC(=O)c1cc(Br)cc(Br)c1NC(=O)c1cc(Br)nn1C1=C(Cl)C=CCN1
InChIInChI=1S/C17H13Br3ClN5O2/c1-22-16(27)9-5-8(18)6-10(19)14(9)24-17(28)12-7-13(20)25-26(12)15-11(21)3-2-4-23-15/h2-3,5-7,23H,4H2,1H3,(H,22,27)(H,24,28)
InChIKeyBSTPIBNMINXLMG-UHFFFAOYSA-N
MW594.49 g/mol
LogP4.31
Rot. Bonds4

About 3-bromo-1-(5-chloro-1,2-dihydropyridin-6-yl)-N-[2,4-dibromo-6-(methylcarbamoyl)phenyl]pyrazole-5-carboxamide

3-bromo-1-(5-chloro-1,2-dihydropyridin-6-yl)-N-[2,4-dibromo-6-(methylcarbamoyl)phenyl]pyrazole-5-carboxamide (PubChem CID 143049913) has the molecular formula C17H13Br3ClN5O2 and a molecular weight of 594.49 g/mol. Its IUPAC name is 3-bromo-1-(5-chloro-1,2-dihydropyridin-6-yl)-N-[2,4-dibromo-6-(methylcarbamoyl)phenyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-bromo-1-(5-chloro-1,2-dihydropyridin-6-yl)-N-[2,4-dibromo-6-(methylcarbamoyl)phenyl]pyrazole-5-carboxamide
PubChem CID143049913
Molecular FormulaC17H13Br3ClN5O2
Molecular Weight594.49 g/mol
Exact Mass590.83
IUPAC Name3-bromo-1-(5-chloro-1,2-dihydropyridin-6-yl)-N-[2,4-dibromo-6-(methylcarbamoyl)phenyl]pyrazole-5-carboxamide
SMILESCNC(=O)c1cc(Br)cc(Br)c1NC(=O)c1cc(Br)nn1C1=C(Cl)C=CCN1
InChIInChI=1S/C17H13Br3ClN5O2/c1-22-16(27)9-5-8(18)6-10(19)14(9)24-17(28)12-7-13(20)25-26(12)15-11(21)3-2-4-23-15/h2-3,5-7,23H,4H2,1H3,(H,22,27)(H,24,28)
InChIKeyBSTPIBNMINXLMG-UHFFFAOYSA-N
XLogP4.31
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.49
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-(methoxycarbamoyl)phenyl]pyrazole-5-carboxamide
CID 141466648
3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[[carbamoyl(methyl)amino]carbamoyl]phenyl]pyrazole-5-carboxamide
CID 158584707
3-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-2,6-dichloro-N-methylpyridine-4-carboxamide
CID 10141961
3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[dimethylamino(ethyl)carbamoyl]phenyl]pyrazole-5-carboxamide
CID 134562069
[[3,5-dibromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]benzoyl]-ethylamino]-ethylcarbamic acid
CID 89488386
3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[(prop-2-ynoxyamino)carbamoyl]phenyl]pyrazole-5-carboxamide
CID 145498305
methyl N-[[3,5-dibromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]benzoyl]-ethylamino]carbamate
CID 46865100
N-[2-bromo-4-chloro-6-(methylcarbamoyl)phenyl]-2-(3-chloro-2-pyridinyl)-5-methylpyrazole-3-carboxamide
CID 58202211
3-chloro-N-[2,4-dibromo-6-(dimethylcarbamoyl)phenyl]-1-methylpyrazole-5-carboxamide
CID 143057357
N-[4-bromo-2-(tert-butylcarbamoyl)-6-chlorophenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide;3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-(ethylcarbamoyl)phenyl]pyrazole-5-carboxamide;3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-(methylcarbamoyl)phenyl]pyrazole-5-carboxamide;3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-(propan-2-ylcarbamoyl)phenyl]pyrazole-5-carboxamide
CID 159695940
1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[(methoxyamino)carbamoyl]phenyl]-3-propan-2-ylpyrazole-5-carboxamide
CID 145498245
3-bromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chlorobenzoyl chloride
CID 175324124

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(5-chloro-1,2-dihydropyridin-6-yl)-N-[2,4-dibromo-6-(methylcarbamoyl)phenyl]pyrazole-5-carboxamide?
The IUPAC name of 3-bromo-1-(5-chloro-1,2-dihydropyridin-6-yl)-N-[2,4-dibromo-6-(methylcarbamoyl)phenyl]pyrazole-5-carboxamide (CID 143049913) is 3-bromo-1-(5-chloro-1,2-dihydropyridin-6-yl)-N-[2,4-dibromo-6-(methylcarbamoyl)phenyl]pyrazole-5-carboxamide.
What is the SMILES notation for 3-bromo-1-(5-chloro-1,2-dihydropyridin-6-yl)-N-[2,4-dibromo-6-(methylcarbamoyl)phenyl]pyrazole-5-carboxamide?
The canonical SMILES for 3-bromo-1-(5-chloro-1,2-dihydropyridin-6-yl)-N-[2,4-dibromo-6-(methylcarbamoyl)phenyl]pyrazole-5-carboxamide is CNC(=O)c1cc(Br)cc(Br)c1NC(=O)c1cc(Br)nn1C1=C(Cl)C=CCN1.
What is the InChIKey of 3-bromo-1-(5-chloro-1,2-dihydropyridin-6-yl)-N-[2,4-dibromo-6-(methylcarbamoyl)phenyl]pyrazole-5-carboxamide?
The InChIKey is BSTPIBNMINXLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Br3ClN5O2/c1-22-16(27)9-5-8(18)6-10(19)14(9)24-17(28)12-7-13(20)25-26(12)15-11(21)3-2-4-23-15/h2-3,5-7,23H,4H2,1H3,(H,22,27)(H,24,28).
What are the key properties of 3-bromo-1-(5-chloro-1,2-dihydropyridin-6-yl)-N-[2,4-dibromo-6-(methylcarbamoyl)phenyl]pyrazole-5-carboxamide?
3-bromo-1-(5-chloro-1,2-dihydropyridin-6-yl)-N-[2,4-dibromo-6-(methylcarbamoyl)phenyl]pyrazole-5-carboxamide has a molecular weight of 594.49 g/mol, XLogP of 4.31, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(5-chloro-1,2-dihydropyridin-6-yl)-N-[2,4-dibromo-6-(methylcarbamoyl)phenyl]pyrazole-5-carboxamide is sourced from PubChem (CID 143049913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).