propylamino N-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate

C22H25BrN4O3 — CID 143316502

IUPACpropylamino N-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate
SMILESCCCNOC(=O)Nc1cc(C)n(Cc2cc(Br)ccc2OCc2ccccc2)n1
InChIInChI=1S/C22H25BrN4O3/c1-3-11-24-30-22(28)25-21-12-16(2)27(26-21)14-18-13-19(23)9-10-20(18)29-15-17-7-5-4-6-8-17/h4-10,12-13,24H,3,11,14-15H2,1-2H3,(H,25,26,28)
InChIKeyDHEWDQHDXYCKJW-UHFFFAOYSA-N
MW473.37 g/mol
LogP5.04
Rot. Bonds9

About propylamino N-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate

propylamino N-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate (PubChem CID 143316502) has the molecular formula C22H25BrN4O3 and a molecular weight of 473.37 g/mol. Its IUPAC name is propylamino N-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate.

Molecular Properties

Compound Namepropylamino N-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate
PubChem CID143316502
Molecular FormulaC22H25BrN4O3
Molecular Weight473.37 g/mol
Exact Mass472.11
IUPAC Namepropylamino N-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate
SMILESCCCNOC(=O)Nc1cc(C)n(Cc2cc(Br)ccc2OCc2ccccc2)n1
InChIInChI=1S/C22H25BrN4O3/c1-3-11-24-30-22(28)25-21-12-16(2)27(26-21)14-18-13-19(23)9-10-20(18)29-15-17-7-5-4-6-8-17/h4-10,12-13,24H,3,11,14-15H2,1-2H3,(H,25,26,28)
InChIKeyDHEWDQHDXYCKJW-UHFFFAOYSA-N
XLogP5.04
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.37
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamic acid
CID 68910330
1-[[5-bromo-2-[(3-bromophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11271578
N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3,3-dimethylbutanamide
CID 11963140
1-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11269978
N-[1-[(5-iodo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-4-methoxybenzamide
CID 70971099
4-cyano-N-[1-[(5-iodo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]benzamide
CID 70971074
4-bromo-2-ethyl-1-phenylmethoxybenzene;ethane
CID 144758228
propyl N-[2-(5-bromo-2-phenylmethoxyphenyl)ethyl]carbamate
CID 129163589
(5-bromo-2-phenylmethoxyphenyl)methylcarbamic acid
CID 68634173
1-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-5-methyl-N-oxopyrazole-3-carboxamide
CID 163723525
N-[1-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]-2-pyridin-2-ylacetamide
CID 11963181
1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-amine;methyl 4-[[1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamoyl]benzoate
CID 157240090

Frequently Asked Questions

What is the IUPAC name of propylamino N-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate?
The IUPAC name of propylamino N-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate (CID 143316502) is propylamino N-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate.
What is the SMILES notation for propylamino N-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate?
The canonical SMILES for propylamino N-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate is CCCNOC(=O)Nc1cc(C)n(Cc2cc(Br)ccc2OCc2ccccc2)n1.
What is the InChIKey of propylamino N-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate?
The InChIKey is DHEWDQHDXYCKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN4O3/c1-3-11-24-30-22(28)25-21-12-16(2)27(26-21)14-18-13-19(23)9-10-20(18)29-15-17-7-5-4-6-8-17/h4-10,12-13,24H,3,11,14-15H2,1-2H3,(H,25,26,28).
What are the key properties of propylamino N-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate?
propylamino N-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate has a molecular weight of 473.37 g/mol, XLogP of 5.04, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propylamino N-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate is sourced from PubChem (CID 143316502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).