3-(4-bromo-3-methylpyrazol-1-yl)-N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N-methylpropanamide

C13H17BrClN5O — CID 4777393

IUPAC3-(4-bromo-3-methylpyrazol-1-yl)-N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N-methylpropanamide
SMILESCc1nn(CCC(=O)N(C)Cc2c(Cl)cnn2C)cc1Br
InChIInChI=1S/C13H17BrClN5O/c1-9-10(14)7-20(17-9)5-4-13(21)18(2)8-12-11(15)6-16-19(12)3/h6-7H,4-5,8H2,1-3H3
InChIKeyLUCJBRJDLIHCRD-UHFFFAOYSA-N
MW374.67 g/mol
LogP2.39
Rot. Bonds5

About 3-(4-bromo-3-methylpyrazol-1-yl)-N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N-methylpropanamide

3-(4-bromo-3-methylpyrazol-1-yl)-N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N-methylpropanamide (PubChem CID 4777393) has the molecular formula C13H17BrClN5O and a molecular weight of 374.67 g/mol. Its IUPAC name is 3-(4-bromo-3-methylpyrazol-1-yl)-N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-(4-bromo-3-methylpyrazol-1-yl)-N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N-methylpropanamide
PubChem CID4777393
Molecular FormulaC13H17BrClN5O
Molecular Weight374.67 g/mol
Exact Mass373.03
IUPAC Name3-(4-bromo-3-methylpyrazol-1-yl)-N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N-methylpropanamide
SMILESCc1nn(CCC(=O)N(C)Cc2c(Cl)cnn2C)cc1Br
InChIInChI=1S/C13H17BrClN5O/c1-9-10(14)7-20(17-9)5-4-13(21)18(2)8-12-11(15)6-16-19(12)3/h6-7H,4-5,8H2,1-3H3
InChIKeyLUCJBRJDLIHCRD-UHFFFAOYSA-N
XLogP2.39
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.67
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methylpyrazol-1-yl)-N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N-methylpropanamide?
The IUPAC name of 3-(4-bromo-3-methylpyrazol-1-yl)-N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N-methylpropanamide (CID 4777393) is 3-(4-bromo-3-methylpyrazol-1-yl)-N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N-methylpropanamide.
What is the SMILES notation for 3-(4-bromo-3-methylpyrazol-1-yl)-N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N-methylpropanamide?
The canonical SMILES for 3-(4-bromo-3-methylpyrazol-1-yl)-N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N-methylpropanamide is Cc1nn(CCC(=O)N(C)Cc2c(Cl)cnn2C)cc1Br.
What is the InChIKey of 3-(4-bromo-3-methylpyrazol-1-yl)-N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N-methylpropanamide?
The InChIKey is LUCJBRJDLIHCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClN5O/c1-9-10(14)7-20(17-9)5-4-13(21)18(2)8-12-11(15)6-16-19(12)3/h6-7H,4-5,8H2,1-3H3.
What are the key properties of 3-(4-bromo-3-methylpyrazol-1-yl)-N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N-methylpropanamide?
3-(4-bromo-3-methylpyrazol-1-yl)-N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N-methylpropanamide has a molecular weight of 374.67 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-methylpyrazol-1-yl)-N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N-methylpropanamide is sourced from PubChem (CID 4777393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).