3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide

C19H20BrClFN5O — CID 19345538

IUPAC3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide
SMILESCc1nn(CCC(=O)Nc2cc(C)n(Cc3ccc(F)cc3Cl)n2)c(C)c1Br
InChIInChI=1S/C19H20BrClFN5O/c1-11-8-17(25-27(11)10-14-4-5-15(22)9-16(14)21)23-18(28)6-7-26-13(3)19(20)12(2)24-26/h4-5,8-9H,6-7,10H2,1-3H3,(H,23,25,28)
InChIKeyDARGOCJKPHCSDN-UHFFFAOYSA-N
MW468.76 g/mol
LogP4.64
Rot. Bonds6

About 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide

3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide (PubChem CID 19345538) has the molecular formula C19H20BrClFN5O and a molecular weight of 468.76 g/mol. Its IUPAC name is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide.

Molecular Properties

Compound Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide
PubChem CID19345538
Molecular FormulaC19H20BrClFN5O
Molecular Weight468.76 g/mol
Exact Mass467.05
IUPAC Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide
SMILESCc1nn(CCC(=O)Nc2cc(C)n(Cc3ccc(F)cc3Cl)n2)c(C)c1Br
InChIInChI=1S/C19H20BrClFN5O/c1-11-8-17(25-27(11)10-14-4-5-15(22)9-16(14)21)23-18(28)6-7-26-13(3)19(20)12(2)24-26/h4-5,8-9H,6-7,10H2,1-3H3,(H,23,25,28)
InChIKeyDARGOCJKPHCSDN-UHFFFAOYSA-N
XLogP4.64
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.76
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide
CID 19393020
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide
CID 19543812
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide
CID 19411503
3-(4-bromo-3-methylpyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide
CID 19565703
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19337215
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19541874
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2,6-dichlorophenyl)propanamide
CID 19559871
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide
CID 19337356
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]propanamide
CID 19561511
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide
CID 19404233
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(5-methylpyrazol-1-yl)propanamide
CID 19569956
5-[[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19494392

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide?
The IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide (CID 19345538) is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide.
What is the SMILES notation for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide?
The canonical SMILES for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide is Cc1nn(CCC(=O)Nc2cc(C)n(Cc3ccc(F)cc3Cl)n2)c(C)c1Br.
What is the InChIKey of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide?
The InChIKey is DARGOCJKPHCSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrClFN5O/c1-11-8-17(25-27(11)10-14-4-5-15(22)9-16(14)21)23-18(28)6-7-26-13(3)19(20)12(2)24-26/h4-5,8-9H,6-7,10H2,1-3H3,(H,23,25,28).
What are the key properties of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide?
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide has a molecular weight of 468.76 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide is sourced from PubChem (CID 19345538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).