3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[dimethylamino(ethyl)carbamoyl]phenyl]pyrazole-5-carboxamide

C20H18Br3ClN6O2 — CID 134562069

IUPAC3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[dimethylamino(ethyl)carbamoyl]phenyl]pyrazole-5-carboxamide
SMILESCCN(C(=O)c1cc(Br)cc(Br)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl)N(C)C
InChIInChI=1S/C20H18Br3ClN6O2/c1-4-29(28(2)3)20(32)12-8-11(21)9-13(22)17(12)26-19(31)15-10-16(23)27-30(15)18-14(24)6-5-7-25-18/h5-10H,4H2,1-3H3,(H,26,31)
InChIKeyDZPOUHGNNLEQAV-UHFFFAOYSA-N
MW649.57 g/mol
LogP5.40
Rot. Bonds6

About 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[dimethylamino(ethyl)carbamoyl]phenyl]pyrazole-5-carboxamide

3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[dimethylamino(ethyl)carbamoyl]phenyl]pyrazole-5-carboxamide (PubChem CID 134562069) has the molecular formula C20H18Br3ClN6O2 and a molecular weight of 649.57 g/mol. Its IUPAC name is 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[dimethylamino(ethyl)carbamoyl]phenyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[dimethylamino(ethyl)carbamoyl]phenyl]pyrazole-5-carboxamide
PubChem CID134562069
Molecular FormulaC20H18Br3ClN6O2
Molecular Weight649.57 g/mol
Exact Mass645.87
IUPAC Name3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[dimethylamino(ethyl)carbamoyl]phenyl]pyrazole-5-carboxamide
SMILESCCN(C(=O)c1cc(Br)cc(Br)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl)N(C)C
InChIInChI=1S/C20H18Br3ClN6O2/c1-4-29(28(2)3)20(32)12-8-11(21)9-13(22)17(12)26-19(31)15-10-16(23)27-30(15)18-14(24)6-5-7-25-18/h5-10H,4H2,1-3H3,(H,26,31)
InChIKeyDZPOUHGNNLEQAV-UHFFFAOYSA-N
XLogP5.40
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.57
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[3,5-dibromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]benzoyl]-ethylamino]-ethylcarbamic acid
CID 89488386
methyl N-[[3,5-dibromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]benzoyl]-ethylamino]carbamate
CID 46865100
3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[[carbamoyl(methyl)amino]carbamoyl]phenyl]pyrazole-5-carboxamide
CID 158584707
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-[(prop-2-ynoxyamino)carbamoyl]phenyl]pyrazole-5-carboxamide
CID 145498305
3-bromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chlorobenzoyl chloride
CID 175324124
3-bromo-1-(3-chloro-2-pyridinyl)-N-[2-(diethylcarbamoyl)-4-iodo-6-methylphenyl]pyrazole-5-carboxamide
CID 118496622
3-bromo-1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-[ethyl(methylamino)carbamoyl]-6-methylphenyl]pyrazole-5-carboxamide
CID 134562074
ethyl N-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-3,5-dichlorobenzoyl]-methylamino]carbamate
CID 59286902
3-bromo-N-[2-bromo-4-chloro-6-[[1-(dimethylamino)-1-oxobutan-2-yl]oxycarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 71513222
[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]-methylamino]-methylcarbamic acid
CID 67468671
3,5-dibromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-ethylamino]benzoyl chloride
CID 175538981

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[dimethylamino(ethyl)carbamoyl]phenyl]pyrazole-5-carboxamide?
The IUPAC name of 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[dimethylamino(ethyl)carbamoyl]phenyl]pyrazole-5-carboxamide (CID 134562069) is 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[dimethylamino(ethyl)carbamoyl]phenyl]pyrazole-5-carboxamide.
What is the SMILES notation for 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[dimethylamino(ethyl)carbamoyl]phenyl]pyrazole-5-carboxamide?
The canonical SMILES for 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[dimethylamino(ethyl)carbamoyl]phenyl]pyrazole-5-carboxamide is CCN(C(=O)c1cc(Br)cc(Br)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl)N(C)C.
What is the InChIKey of 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[dimethylamino(ethyl)carbamoyl]phenyl]pyrazole-5-carboxamide?
The InChIKey is DZPOUHGNNLEQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Br3ClN6O2/c1-4-29(28(2)3)20(32)12-8-11(21)9-13(22)17(12)26-19(31)15-10-16(23)27-30(15)18-14(24)6-5-7-25-18/h5-10H,4H2,1-3H3,(H,26,31).
What are the key properties of 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[dimethylamino(ethyl)carbamoyl]phenyl]pyrazole-5-carboxamide?
3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[dimethylamino(ethyl)carbamoyl]phenyl]pyrazole-5-carboxamide has a molecular weight of 649.57 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[dimethylamino(ethyl)carbamoyl]phenyl]pyrazole-5-carboxamide is sourced from PubChem (CID 134562069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).