[4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-(3-morpholin-4-ylpropyl)carbamate

C18H21BrClN5O4 — CID 69152448

IUPAC[4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-(3-morpholin-4-ylpropyl)carbamate
SMILESO=C(NCCCN1CCOCC1)Oc1n[nH]c(NC(=O)c2ccccc2Cl)c1Br
InChIInChI=1S/C18H21BrClN5O4/c19-14-15(22-16(26)12-4-1-2-5-13(12)20)23-24-17(14)29-18(27)21-6-3-7-25-8-10-28-11-9-25/h1-2,4-5H,3,6-11H2,(H,21,27)(H2,22,23,24,26)
InChIKeyTUAJQDWBAGYBEP-UHFFFAOYSA-N
MW486.75 g/mol
LogP2.89
Rot. Bonds7

About [4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-(3-morpholin-4-ylpropyl)carbamate

[4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-(3-morpholin-4-ylpropyl)carbamate (PubChem CID 69152448) has the molecular formula C18H21BrClN5O4 and a molecular weight of 486.75 g/mol. Its IUPAC name is [4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-(3-morpholin-4-ylpropyl)carbamate.

Molecular Properties

Compound Name[4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-(3-morpholin-4-ylpropyl)carbamate
PubChem CID69152448
Molecular FormulaC18H21BrClN5O4
Molecular Weight486.75 g/mol
Exact Mass485.05
IUPAC Name[4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-(3-morpholin-4-ylpropyl)carbamate
SMILESO=C(NCCCN1CCOCC1)Oc1n[nH]c(NC(=O)c2ccccc2Cl)c1Br
InChIInChI=1S/C18H21BrClN5O4/c19-14-15(22-16(26)12-4-1-2-5-13(12)20)23-24-17(14)29-18(27)21-6-3-7-25-8-10-28-11-9-25/h1-2,4-5H,3,6-11H2,(H,21,27)(H2,22,23,24,26)
InChIKeyTUAJQDWBAGYBEP-UHFFFAOYSA-N
XLogP2.89
TPSA108.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.75
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-[6-(1,3-benzothiazol-2-yl)hexyl]carbamate
CID 69191670
[4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]carbamate
CID 69153829
[4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-[2-(2-benzyl-N-methylanilino)ethyl]carbamate
CID 69153864
2-chloro-N-(2-morpholin-4-ylethyl)benzamide
CID 799090
5-bromo-2-chloro-N-(3-morpholin-4-ylpropyl)benzamide
CID 51155963
3,4-dichloro-N-(3-morpholin-4-ylpropyl)benzamide
CID 3328171
N'-(2-chlorophenyl)-N-(3-morpholin-4-ylpropyl)oxamide
CID 2291374
2-(2-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)pyridine-3-carboxamide
CID 8009401
2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-N-(3-morpholin-4-ylpropyl)benzamide
CID 8781822
3-bromo-2-fluoro-N-(3-morpholin-4-ylpropyl)benzamide
CID 106547752
4-chloro-6-methyl-N-(3-morpholin-4-ylpropyl)pyridine-3-carboxamide
CID 81226039
2-(4-benzylpiperidin-1-yl)-5-[(2-chlorobenzoyl)amino]-N-(3-morpholin-4-ylpropyl)benzamide
CID 5219081

Frequently Asked Questions

What is the IUPAC name of [4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-(3-morpholin-4-ylpropyl)carbamate?
The IUPAC name of [4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-(3-morpholin-4-ylpropyl)carbamate (CID 69152448) is [4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-(3-morpholin-4-ylpropyl)carbamate.
What is the SMILES notation for [4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-(3-morpholin-4-ylpropyl)carbamate?
The canonical SMILES for [4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-(3-morpholin-4-ylpropyl)carbamate is O=C(NCCCN1CCOCC1)Oc1n[nH]c(NC(=O)c2ccccc2Cl)c1Br.
What is the InChIKey of [4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-(3-morpholin-4-ylpropyl)carbamate?
The InChIKey is TUAJQDWBAGYBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrClN5O4/c19-14-15(22-16(26)12-4-1-2-5-13(12)20)23-24-17(14)29-18(27)21-6-3-7-25-8-10-28-11-9-25/h1-2,4-5H,3,6-11H2,(H,21,27)(H2,22,23,24,26).
What are the key properties of [4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-(3-morpholin-4-ylpropyl)carbamate?
[4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-(3-morpholin-4-ylpropyl)carbamate has a molecular weight of 486.75 g/mol, XLogP of 2.89, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-(3-morpholin-4-ylpropyl)carbamate is sourced from PubChem (CID 69152448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).