N-[1-bromo-3-(methylcarbamoyl)naphthalen-2-yl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

C22H14BrClF3N5O2 — CID 59514625

IUPACN-[1-bromo-3-(methylcarbamoyl)naphthalen-2-yl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCNC(=O)c1cc2ccccc2c(Br)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C22H14BrClF3N5O2/c1-28-20(33)13-9-11-5-2-3-6-12(11)17(23)18(13)30-21(34)15-10-16(22(25,26)27)31-32(15)19-14(24)7-4-8-29-19/h2-10H,1H3,(H,28,33)(H,30,34)
InChIKeyDPOAMCTUWVTZHG-UHFFFAOYSA-N
MW552.74 g/mol
LogP5.47
Rot. Bonds4

About N-[1-bromo-3-(methylcarbamoyl)naphthalen-2-yl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[1-bromo-3-(methylcarbamoyl)naphthalen-2-yl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 59514625) has the molecular formula C22H14BrClF3N5O2 and a molecular weight of 552.74 g/mol. Its IUPAC name is N-[1-bromo-3-(methylcarbamoyl)naphthalen-2-yl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-bromo-3-(methylcarbamoyl)naphthalen-2-yl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID59514625
Molecular FormulaC22H14BrClF3N5O2
Molecular Weight552.74 g/mol
Exact Mass551.00
IUPAC NameN-[1-bromo-3-(methylcarbamoyl)naphthalen-2-yl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCNC(=O)c1cc2ccccc2c(Br)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C22H14BrClF3N5O2/c1-28-20(33)13-9-11-5-2-3-6-12(11)17(23)18(13)30-21(34)15-10-16(22(25,26)27)31-32(15)19-14(24)7-4-8-29-19/h2-10H,1H3,(H,28,33)(H,30,34)
InChIKeyDPOAMCTUWVTZHG-UHFFFAOYSA-N
XLogP5.47
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.74
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-acetyl-1-chloronaphthalen-2-yl)-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 162603274
N-[1-chloro-3-[[2-(methylamino)-2-oxoethyl]carbamoyl]naphthalen-2-yl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 70840797
1-(3-chloro-2-pyridinyl)-N-[1,6-dibromo-3-(2-methylsulfanylethylcarbamoyl)naphthalen-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 59022724
1-(3-chloro-2-pyridinyl)-N-[1,6-dibromo-3-(1-methoxypropan-2-ylcarbamoyl)naphthalen-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 59022564
1-(3-chloro-2-pyridinyl)-N-[1,6-dibromo-3-(2-cyanoethylcarbamoyl)naphthalen-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 59022749
methyl N-[[4-bromo-3-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]naphthalene-2-carbonyl]amino]carbamate
CID 59286816
1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;methane
CID 159513798
amino-[4-bromo-3-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]naphthalene-2-carbonyl]azanide;methanol;yttrium
CID 145498201
N-[1-chloro-3-[(2-ethylsulfanyl-2-methylpropyl)carbamoyl]naphthalen-2-yl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 59022751
1-(3-chloro-2-pyridinyl)-N-[1-chloro-3-(1-thiophen-3-ylethylcarbamoyl)naphthalen-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 59022653
4-chloro-3-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]quinoline-2-carboxamide
CID 167472651
6-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-7-ethenyl-N-methylquinoline-5-carboxamide
CID 162554052

Frequently Asked Questions

What is the IUPAC name of N-[1-bromo-3-(methylcarbamoyl)naphthalen-2-yl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[1-bromo-3-(methylcarbamoyl)naphthalen-2-yl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 59514625) is N-[1-bromo-3-(methylcarbamoyl)naphthalen-2-yl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[1-bromo-3-(methylcarbamoyl)naphthalen-2-yl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[1-bromo-3-(methylcarbamoyl)naphthalen-2-yl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is CNC(=O)c1cc2ccccc2c(Br)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl.
What is the InChIKey of N-[1-bromo-3-(methylcarbamoyl)naphthalen-2-yl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is DPOAMCTUWVTZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrClF3N5O2/c1-28-20(33)13-9-11-5-2-3-6-12(11)17(23)18(13)30-21(34)15-10-16(22(25,26)27)31-32(15)19-14(24)7-4-8-29-19/h2-10H,1H3,(H,28,33)(H,30,34).
What are the key properties of N-[1-bromo-3-(methylcarbamoyl)naphthalen-2-yl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[1-bromo-3-(methylcarbamoyl)naphthalen-2-yl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 552.74 g/mol, XLogP of 5.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-bromo-3-(methylcarbamoyl)naphthalen-2-yl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 59514625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).