4-bromo-5-cyclopropyl-N-[(4-methoxyphenyl)methyl]-N-methyl-1H-pyrazole-3-carboxamide

C16H18BrN3O2 — CID 48589989

IUPAC4-bromo-5-cyclopropyl-N-[(4-methoxyphenyl)methyl]-N-methyl-1H-pyrazole-3-carboxamide
SMILESCOc1ccc(CN(C)C(=O)c2n[nH]c(C3CC3)c2Br)cc1
InChIInChI=1S/C16H18BrN3O2/c1-20(9-10-3-7-12(22-2)8-4-10)16(21)15-13(17)14(18-19-15)11-5-6-11/h3-4,7-8,11H,5-6,9H2,1-2H3,(H,18,19)
InChIKeyNPENTONKAVIFKI-UHFFFAOYSA-N
MW364.24 g/mol
LogP3.33
Rot. Bonds5

About 4-bromo-5-cyclopropyl-N-[(4-methoxyphenyl)methyl]-N-methyl-1H-pyrazole-3-carboxamide

4-bromo-5-cyclopropyl-N-[(4-methoxyphenyl)methyl]-N-methyl-1H-pyrazole-3-carboxamide (PubChem CID 48589989) has the molecular formula C16H18BrN3O2 and a molecular weight of 364.24 g/mol. Its IUPAC name is 4-bromo-5-cyclopropyl-N-[(4-methoxyphenyl)methyl]-N-methyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-5-cyclopropyl-N-[(4-methoxyphenyl)methyl]-N-methyl-1H-pyrazole-3-carboxamide
PubChem CID48589989
Molecular FormulaC16H18BrN3O2
Molecular Weight364.24 g/mol
Exact Mass363.06
IUPAC Name4-bromo-5-cyclopropyl-N-[(4-methoxyphenyl)methyl]-N-methyl-1H-pyrazole-3-carboxamide
SMILESCOc1ccc(CN(C)C(=O)c2n[nH]c(C3CC3)c2Br)cc1
InChIInChI=1S/C16H18BrN3O2/c1-20(9-10-3-7-12(22-2)8-4-10)16(21)15-13(17)14(18-19-15)11-5-6-11/h3-4,7-8,11H,5-6,9H2,1-2H3,(H,18,19)
InChIKeyNPENTONKAVIFKI-UHFFFAOYSA-N
XLogP3.33
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.24
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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(5S,7R)-N-[(3,4-dimethoxyphenyl)methyl]-N,5,7-trimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-cyclopropyl-N-[(4-methoxyphenyl)methyl]-N-methyl-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-5-cyclopropyl-N-[(4-methoxyphenyl)methyl]-N-methyl-1H-pyrazole-3-carboxamide (CID 48589989) is 4-bromo-5-cyclopropyl-N-[(4-methoxyphenyl)methyl]-N-methyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-5-cyclopropyl-N-[(4-methoxyphenyl)methyl]-N-methyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-5-cyclopropyl-N-[(4-methoxyphenyl)methyl]-N-methyl-1H-pyrazole-3-carboxamide is COc1ccc(CN(C)C(=O)c2n[nH]c(C3CC3)c2Br)cc1.
What is the InChIKey of 4-bromo-5-cyclopropyl-N-[(4-methoxyphenyl)methyl]-N-methyl-1H-pyrazole-3-carboxamide?
The InChIKey is NPENTONKAVIFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O2/c1-20(9-10-3-7-12(22-2)8-4-10)16(21)15-13(17)14(18-19-15)11-5-6-11/h3-4,7-8,11H,5-6,9H2,1-2H3,(H,18,19).
What are the key properties of 4-bromo-5-cyclopropyl-N-[(4-methoxyphenyl)methyl]-N-methyl-1H-pyrazole-3-carboxamide?
4-bromo-5-cyclopropyl-N-[(4-methoxyphenyl)methyl]-N-methyl-1H-pyrazole-3-carboxamide has a molecular weight of 364.24 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-cyclopropyl-N-[(4-methoxyphenyl)methyl]-N-methyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 48589989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).