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

C17H22BrN3O2 — CID 56560133

IUPAC4-bromo-N-methyl-N-[2-(2-methylphenoxy)ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCc1ccccc1OCCN(C)C(=O)c1n[nH]c(C(C)C)c1Br
InChIInChI=1S/C17H22BrN3O2/c1-11(2)15-14(18)16(20-19-15)17(22)21(4)9-10-23-13-8-6-5-7-12(13)3/h5-8,11H,9-10H2,1-4H3,(H,19,20)
InChIKeyLKKOPAOGZBGHAA-UHFFFAOYSA-N
MW380.29 g/mol
LogP3.76
Rot. Bonds6

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

4-bromo-N-methyl-N-[2-(2-methylphenoxy)ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide (PubChem CID 56560133) has the molecular formula C17H22BrN3O2 and a molecular weight of 380.29 g/mol. Its IUPAC name is 4-bromo-N-methyl-N-[2-(2-methylphenoxy)ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-methyl-N-[2-(2-methylphenoxy)ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
PubChem CID56560133
Molecular FormulaC17H22BrN3O2
Molecular Weight380.29 g/mol
Exact Mass379.09
IUPAC Name4-bromo-N-methyl-N-[2-(2-methylphenoxy)ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCc1ccccc1OCCN(C)C(=O)c1n[nH]c(C(C)C)c1Br
InChIInChI=1S/C17H22BrN3O2/c1-11(2)15-14(18)16(20-19-15)17(22)21(4)9-10-23-13-8-6-5-7-12(13)3/h5-8,11H,9-10H2,1-4H3,(H,19,20)
InChIKeyLKKOPAOGZBGHAA-UHFFFAOYSA-N
XLogP3.76
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.29
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-methyl-N-[2-(2-methylphenoxy)ethyl]furan-3-carboxamide
CID 106853383
2,3-dimethyl-4-[methyl-[2-(2-methylphenoxy)ethyl]amino]-4-oxobutanoic acid
CID 103497587
4-bromo-N-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56564949
N-methyl-N-[2-(2-methylphenoxy)ethyl]-5-nitro-1H-indazole-3-carboxamide
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2-(azetidin-3-yl)-N-methyl-N-[2-(2-methylphenoxy)ethyl]propanamide
CID 116676237
2-amino-N-methyl-N-[2-(2-methylphenoxy)ethyl]butanamide
CID 54869692
N-methyl-N-[2-(2-methylphenoxy)ethyl]quinoline-2-carboxamide
CID 26979234
2-amino-N-methyl-N-[2-(2-methylphenoxy)ethyl]pentanamide
CID 54869691
3-methyl-5-[methyl-[2-(2-methylphenoxy)ethyl]amino]-5-oxopentanoic acid
CID 62964902
4-chloro-N-methyl-N-[2-(2-methylphenoxy)ethyl]-1H-pyrrole-2-carboxamide
CID 18120198
N-[1-[methyl-[2-(2-methylphenoxy)ethyl]amino]-1-oxopropan-2-yl]benzamide
CID 86909740
4-bromo-N-(2-butoxyphenyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56566879

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-methyl-N-[2-(2-methylphenoxy)ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-methyl-N-[2-(2-methylphenoxy)ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide (CID 56560133) is 4-bromo-N-methyl-N-[2-(2-methylphenoxy)ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-methyl-N-[2-(2-methylphenoxy)ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-methyl-N-[2-(2-methylphenoxy)ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide is Cc1ccccc1OCCN(C)C(=O)c1n[nH]c(C(C)C)c1Br.
What is the InChIKey of 4-bromo-N-methyl-N-[2-(2-methylphenoxy)ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The InChIKey is LKKOPAOGZBGHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O2/c1-11(2)15-14(18)16(20-19-15)17(22)21(4)9-10-23-13-8-6-5-7-12(13)3/h5-8,11H,9-10H2,1-4H3,(H,19,20).
What are the key properties of 4-bromo-N-methyl-N-[2-(2-methylphenoxy)ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
4-bromo-N-methyl-N-[2-(2-methylphenoxy)ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide has a molecular weight of 380.29 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-methyl-N-[2-(2-methylphenoxy)ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 56560133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).