3-(4-bromopyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide

C17H16BrCl2N5O — CID 19337226

IUPAC3-(4-bromopyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide
SMILESCc1cc(NC(=O)CCn2cc(Br)cn2)nn1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H16BrCl2N5O/c1-11-6-16(22-17(26)4-5-24-10-13(18)8-21-24)23-25(11)9-12-2-3-14(19)7-15(12)20/h2-3,6-8,10H,4-5,9H2,1H3,(H,22,23,26)
InChIKeyGTEQRIRNXFBDEN-UHFFFAOYSA-N
MW457.16 g/mol
LogP4.53
Rot. Bonds6

About 3-(4-bromopyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide

3-(4-bromopyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide (PubChem CID 19337226) has the molecular formula C17H16BrCl2N5O and a molecular weight of 457.16 g/mol. Its IUPAC name is 3-(4-bromopyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide.

Molecular Properties

Compound Name3-(4-bromopyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide
PubChem CID19337226
Molecular FormulaC17H16BrCl2N5O
Molecular Weight457.16 g/mol
Exact Mass454.99
IUPAC Name3-(4-bromopyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide
SMILESCc1cc(NC(=O)CCn2cc(Br)cn2)nn1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H16BrCl2N5O/c1-11-6-16(22-17(26)4-5-24-10-13(18)8-21-24)23-25(11)9-12-2-3-14(19)7-15(12)20/h2-3,6-8,10H,4-5,9H2,1H3,(H,22,23,26)
InChIKeyGTEQRIRNXFBDEN-UHFFFAOYSA-N
XLogP4.53
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.16
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-bromopyrazol-1-yl)-N-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide
CID 19411510
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide
CID 19337383
3-(4-chloropyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide
CID 19339532
4-[[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 19496378
N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-chloropyrazol-1-yl)propanamide
CID 19539586
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19337215
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-ethylbutanamide
CID 19337125
3-[4-[[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471400
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]cyclohexanecarboxamide
CID 19337382
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide
CID 19345538
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide
CID 19337356
3-(4-bromopyrazol-1-yl)-N-(3,4-dichlorophenyl)propanamide
CID 19561665

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromopyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide?
The IUPAC name of 3-(4-bromopyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide (CID 19337226) is 3-(4-bromopyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide.
What is the SMILES notation for 3-(4-bromopyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide?
The canonical SMILES for 3-(4-bromopyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide is Cc1cc(NC(=O)CCn2cc(Br)cn2)nn1Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-(4-bromopyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide?
The InChIKey is GTEQRIRNXFBDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrCl2N5O/c1-11-6-16(22-17(26)4-5-24-10-13(18)8-21-24)23-25(11)9-12-2-3-14(19)7-15(12)20/h2-3,6-8,10H,4-5,9H2,1H3,(H,22,23,26).
What are the key properties of 3-(4-bromopyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide?
3-(4-bromopyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide has a molecular weight of 457.16 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromopyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide is sourced from PubChem (CID 19337226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).