[5-(4-bromophenyl)-3-[cyclohexyl(methyl)carbamoyl]-1-(2,4-dichlorophenyl)pyrazol-4-yl]methyl nitrate

C24H23BrCl2N4O4 — CID 46913011

IUPAC[5-(4-bromophenyl)-3-[cyclohexyl(methyl)carbamoyl]-1-(2,4-dichlorophenyl)pyrazol-4-yl]methyl nitrate
SMILESCN(C(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Br)cc2)c1CO[N+](=O)[O-])C1CCCCC1
InChIInChI=1S/C24H23BrCl2N4O4/c1-29(18-5-3-2-4-6-18)24(32)22-19(14-35-31(33)34)23(15-7-9-16(25)10-8-15)30(28-22)21-12-11-17(26)13-20(21)27/h7-13,18H,2-6,14H2,1H3
InChIKeyJLMKJKUNVOGVGJ-UHFFFAOYSA-N
MW582.28 g/mol
LogP6.72
Rot. Bonds7

About [5-(4-bromophenyl)-3-[cyclohexyl(methyl)carbamoyl]-1-(2,4-dichlorophenyl)pyrazol-4-yl]methyl nitrate

[5-(4-bromophenyl)-3-[cyclohexyl(methyl)carbamoyl]-1-(2,4-dichlorophenyl)pyrazol-4-yl]methyl nitrate (PubChem CID 46913011) has the molecular formula C24H23BrCl2N4O4 and a molecular weight of 582.28 g/mol. Its IUPAC name is [5-(4-bromophenyl)-3-[cyclohexyl(methyl)carbamoyl]-1-(2,4-dichlorophenyl)pyrazol-4-yl]methyl nitrate.

Molecular Properties

Compound Name[5-(4-bromophenyl)-3-[cyclohexyl(methyl)carbamoyl]-1-(2,4-dichlorophenyl)pyrazol-4-yl]methyl nitrate
PubChem CID46913011
Molecular FormulaC24H23BrCl2N4O4
Molecular Weight582.28 g/mol
Exact Mass580.03
IUPAC Name[5-(4-bromophenyl)-3-[cyclohexyl(methyl)carbamoyl]-1-(2,4-dichlorophenyl)pyrazol-4-yl]methyl nitrate
SMILESCN(C(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Br)cc2)c1CO[N+](=O)[O-])C1CCCCC1
InChIInChI=1S/C24H23BrCl2N4O4/c1-29(18-5-3-2-4-6-18)24(32)22-19(14-35-31(33)34)23(15-7-9-16(25)10-8-15)30(28-22)21-12-11-17(26)13-20(21)27/h7-13,18H,2-6,14H2,1H3
InChIKeyJLMKJKUNVOGVGJ-UHFFFAOYSA-N
XLogP6.72
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.28
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(4-bromophenyl)-3-[cyclohexyl(methyl)carbamoyl]-1-(2,4-dichlorophenyl)pyrazol-4-yl]methyl nitrate?
The IUPAC name of [5-(4-bromophenyl)-3-[cyclohexyl(methyl)carbamoyl]-1-(2,4-dichlorophenyl)pyrazol-4-yl]methyl nitrate (CID 46913011) is [5-(4-bromophenyl)-3-[cyclohexyl(methyl)carbamoyl]-1-(2,4-dichlorophenyl)pyrazol-4-yl]methyl nitrate.
What is the SMILES notation for [5-(4-bromophenyl)-3-[cyclohexyl(methyl)carbamoyl]-1-(2,4-dichlorophenyl)pyrazol-4-yl]methyl nitrate?
The canonical SMILES for [5-(4-bromophenyl)-3-[cyclohexyl(methyl)carbamoyl]-1-(2,4-dichlorophenyl)pyrazol-4-yl]methyl nitrate is CN(C(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Br)cc2)c1CO[N+](=O)[O-])C1CCCCC1.
What is the InChIKey of [5-(4-bromophenyl)-3-[cyclohexyl(methyl)carbamoyl]-1-(2,4-dichlorophenyl)pyrazol-4-yl]methyl nitrate?
The InChIKey is JLMKJKUNVOGVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrCl2N4O4/c1-29(18-5-3-2-4-6-18)24(32)22-19(14-35-31(33)34)23(15-7-9-16(25)10-8-15)30(28-22)21-12-11-17(26)13-20(21)27/h7-13,18H,2-6,14H2,1H3.
What are the key properties of [5-(4-bromophenyl)-3-[cyclohexyl(methyl)carbamoyl]-1-(2,4-dichlorophenyl)pyrazol-4-yl]methyl nitrate?
[5-(4-bromophenyl)-3-[cyclohexyl(methyl)carbamoyl]-1-(2,4-dichlorophenyl)pyrazol-4-yl]methyl nitrate has a molecular weight of 582.28 g/mol, XLogP of 6.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-bromophenyl)-3-[cyclohexyl(methyl)carbamoyl]-1-(2,4-dichlorophenyl)pyrazol-4-yl]methyl nitrate is sourced from PubChem (CID 46913011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).