[2-[3-bromo-5-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrazol-1-yl]-3-pyridinyl]chloranium

C20H19BrCl2N5O2+ — CID 153030082

IUPAC[2-[3-bromo-5-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrazol-1-yl]-3-pyridinyl]chloranium
SMILESCc1cc(Cl)cc(C(=O)NC(C)C)c1NC(=O)c1cc(Br)nn1-c1ncccc1[ClH+]
InChIInChI=1S/C20H18BrCl2N5O2/c1-10(2)25-19(29)13-8-12(22)7-11(3)17(13)26-20(30)15-9-16(21)27-28(15)18-14(23)5-4-6-24-18/h4-10,23H,1-3H3,(H-,25,26,29,30)/p+1
InChIKeyVDQIPFRLZGWAOH-UHFFFAOYSA-O
MW512.22 g/mol
LogP4.08
Rot. Bonds5

About [2-[3-bromo-5-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrazol-1-yl]-3-pyridinyl]chloranium

[2-[3-bromo-5-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrazol-1-yl]-3-pyridinyl]chloranium (PubChem CID 153030082) has the molecular formula C20H19BrCl2N5O2+ and a molecular weight of 512.22 g/mol. Its IUPAC name is [2-[3-bromo-5-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrazol-1-yl]-3-pyridinyl]chloranium.

Molecular Properties

Compound Name[2-[3-bromo-5-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrazol-1-yl]-3-pyridinyl]chloranium
PubChem CID153030082
Molecular FormulaC20H19BrCl2N5O2+
Molecular Weight512.22 g/mol
Exact Mass510.01
IUPAC Name[2-[3-bromo-5-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrazol-1-yl]-3-pyridinyl]chloranium
SMILESCc1cc(Cl)cc(C(=O)NC(C)C)c1NC(=O)c1cc(Br)nn1-c1ncccc1[ClH+]
InChIInChI=1S/C20H18BrCl2N5O2/c1-10(2)25-19(29)13-8-12(22)7-11(3)17(13)26-20(30)15-9-16(21)27-28(15)18-14(23)5-4-6-24-18/h4-10,23H,1-3H3,(H-,25,26,29,30)/p+1
InChIKeyVDQIPFRLZGWAOH-UHFFFAOYSA-O
XLogP4.08
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.22
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[3-chloro-5-[[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrazol-1-yl]-3-pyridinyl]chloranium
CID 148669772
[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]carbamic acid
CID 121248607
3-bromo-N-[4-chloro-2-methyl-6-[(E)-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 175484514
[2-[3-bromo-5-[[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]pyrazol-1-yl]-3-pyridinyl]chloranium
CID 147661338
3-bromo-N-[4-chloro-2-(cyanomethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 150047595
2-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]-3-(2-bromophenyl)propanoic acid
CID 175204099
(2S)-2-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]-3-(2-bromophenyl)propanoic acid
CID 172745746
N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide
CID 11613439
methyl N-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]-N-cyclohexylcarbamate
CID 59201878
[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]-methylamino]-methylcarbamic acid
CID 67468671
2-[[2-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]acetyl]amino]acetic acid
CID 146015219
N-[2-[(2-anilino-2-oxoethoxy)carbamoyl]-4-chloro-6-methylphenyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 71512324

Frequently Asked Questions

What is the IUPAC name of [2-[3-bromo-5-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrazol-1-yl]-3-pyridinyl]chloranium?
The IUPAC name of [2-[3-bromo-5-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrazol-1-yl]-3-pyridinyl]chloranium (CID 153030082) is [2-[3-bromo-5-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrazol-1-yl]-3-pyridinyl]chloranium.
What is the SMILES notation for [2-[3-bromo-5-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrazol-1-yl]-3-pyridinyl]chloranium?
The canonical SMILES for [2-[3-bromo-5-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrazol-1-yl]-3-pyridinyl]chloranium is Cc1cc(Cl)cc(C(=O)NC(C)C)c1NC(=O)c1cc(Br)nn1-c1ncccc1[ClH+].
What is the InChIKey of [2-[3-bromo-5-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrazol-1-yl]-3-pyridinyl]chloranium?
The InChIKey is VDQIPFRLZGWAOH-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H18BrCl2N5O2/c1-10(2)25-19(29)13-8-12(22)7-11(3)17(13)26-20(30)15-9-16(21)27-28(15)18-14(23)5-4-6-24-18/h4-10,23H,1-3H3,(H-,25,26,29,30)/p+1.
What are the key properties of [2-[3-bromo-5-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrazol-1-yl]-3-pyridinyl]chloranium?
[2-[3-bromo-5-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrazol-1-yl]-3-pyridinyl]chloranium has a molecular weight of 512.22 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-bromo-5-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrazol-1-yl]-3-pyridinyl]chloranium is sourced from PubChem (CID 153030082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).