4-bromo-N-[1-(2,5-dimethylphenyl)ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide

C17H22BrN3O — CID 56560253

IUPAC4-bromo-N-[1-(2,5-dimethylphenyl)ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCc1ccc(C)c(C(C)NC(=O)c2n[nH]c(C(C)C)c2Br)c1
InChIInChI=1S/C17H22BrN3O/c1-9(2)15-14(18)16(21-20-15)17(22)19-12(5)13-8-10(3)6-7-11(13)4/h6-9,12H,1-5H3,(H,19,22)(H,20,21)
InChIKeyICXKKZQHLAORCV-UHFFFAOYSA-N
MW364.29 g/mol
LogP4.40
Rot. Bonds4

About 4-bromo-N-[1-(2,5-dimethylphenyl)ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide

4-bromo-N-[1-(2,5-dimethylphenyl)ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide (PubChem CID 56560253) has the molecular formula C17H22BrN3O and a molecular weight of 364.29 g/mol. Its IUPAC name is 4-bromo-N-[1-(2,5-dimethylphenyl)ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[1-(2,5-dimethylphenyl)ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
PubChem CID56560253
Molecular FormulaC17H22BrN3O
Molecular Weight364.29 g/mol
Exact Mass363.09
IUPAC Name4-bromo-N-[1-(2,5-dimethylphenyl)ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCc1ccc(C)c(C(C)NC(=O)c2n[nH]c(C(C)C)c2Br)c1
InChIInChI=1S/C17H22BrN3O/c1-9(2)15-14(18)16(21-20-15)17(22)19-12(5)13-8-10(3)6-7-11(13)4/h6-9,12H,1-5H3,(H,19,22)(H,20,21)
InChIKeyICXKKZQHLAORCV-UHFFFAOYSA-N
XLogP4.40
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.29
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(2,5-dimethylphenyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 42907042
N-[1-(2,5-dimethylphenyl)ethyl]-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 61259565
2,5-dibromo-N-[1-(2,5-dimethylphenyl)ethyl]benzamide
CID 114371335
3-bromo-N-[1-(2,5-dimethylphenyl)ethyl]benzamide
CID 17327144
5-bromo-N-[1-(2,5-dimethylphenyl)ethyl]-4-methylthiophene-2-carboxamide
CID 79987054
4-amino-N-[1-(2,5-dimethylphenyl)ethyl]-3-methylbenzamide
CID 43713071
3-bromo-N-[1-(2,5-dimethylphenyl)ethyl]thiophene-2-carboxamide
CID 47219608
N-[1-(2,5-dimethylphenyl)ethyl]thiophene-2-carboxamide
CID 6468570
5-chloro-N-[1-(2,5-dimethylphenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide
CID 80626107
4-bromo-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56563120
4-chloro-N-[1-(2,5-dimethylphenyl)ethyl]benzamide
CID 17327139
N-[1-(2,5-dimethylphenyl)ethyl]-5-methylfuran-2-carboxamide
CID 17327235

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(2,5-dimethylphenyl)ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-[1-(2,5-dimethylphenyl)ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide (CID 56560253) is 4-bromo-N-[1-(2,5-dimethylphenyl)ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[1-(2,5-dimethylphenyl)ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-[1-(2,5-dimethylphenyl)ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide is Cc1ccc(C)c(C(C)NC(=O)c2n[nH]c(C(C)C)c2Br)c1.
What is the InChIKey of 4-bromo-N-[1-(2,5-dimethylphenyl)ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The InChIKey is ICXKKZQHLAORCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O/c1-9(2)15-14(18)16(21-20-15)17(22)19-12(5)13-8-10(3)6-7-11(13)4/h6-9,12H,1-5H3,(H,19,22)(H,20,21).
What are the key properties of 4-bromo-N-[1-(2,5-dimethylphenyl)ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
4-bromo-N-[1-(2,5-dimethylphenyl)ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide has a molecular weight of 364.29 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(2,5-dimethylphenyl)ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 56560253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).