[4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-[2-(2-benzyl-N-methylanilino)ethyl]carbamate

C27H25BrClN5O3 — CID 69153864

IUPAC[4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-[2-(2-benzyl-N-methylanilino)ethyl]carbamate
SMILESCN(CCNC(=O)Oc1n[nH]c(NC(=O)c2ccccc2Cl)c1Br)c1ccccc1Cc1ccccc1
InChIInChI=1S/C27H25BrClN5O3/c1-34(22-14-8-5-11-19(22)17-18-9-3-2-4-10-18)16-15-30-27(36)37-26-23(28)24(32-33-26)31-25(35)20-12-6-7-13-21(20)29/h2-14H,15-17H2,1H3,(H,30,36)(H2,31,32,33,35)
InChIKeyUWRCFQAHTMFSKN-UHFFFAOYSA-N
MW582.89 g/mol
LogP5.89
Rot. Bonds9

About [4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-[2-(2-benzyl-N-methylanilino)ethyl]carbamate

[4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-[2-(2-benzyl-N-methylanilino)ethyl]carbamate (PubChem CID 69153864) has the molecular formula C27H25BrClN5O3 and a molecular weight of 582.89 g/mol. Its IUPAC name is [4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-[2-(2-benzyl-N-methylanilino)ethyl]carbamate.

Molecular Properties

Compound Name[4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-[2-(2-benzyl-N-methylanilino)ethyl]carbamate
PubChem CID69153864
Molecular FormulaC27H25BrClN5O3
Molecular Weight582.89 g/mol
Exact Mass581.08
IUPAC Name[4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-[2-(2-benzyl-N-methylanilino)ethyl]carbamate
SMILESCN(CCNC(=O)Oc1n[nH]c(NC(=O)c2ccccc2Cl)c1Br)c1ccccc1Cc1ccccc1
InChIInChI=1S/C27H25BrClN5O3/c1-34(22-14-8-5-11-19(22)17-18-9-3-2-4-10-18)16-15-30-27(36)37-26-23(28)24(32-33-26)31-25(35)20-12-6-7-13-21(20)29/h2-14H,15-17H2,1H3,(H,30,36)(H2,31,32,33,35)
InChIKeyUWRCFQAHTMFSKN-UHFFFAOYSA-N
XLogP5.89
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.89
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-[2-(2-benzyl-N-methylanilino)ethyl]carbamate?
The IUPAC name of [4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-[2-(2-benzyl-N-methylanilino)ethyl]carbamate (CID 69153864) is [4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-[2-(2-benzyl-N-methylanilino)ethyl]carbamate.
What is the SMILES notation for [4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-[2-(2-benzyl-N-methylanilino)ethyl]carbamate?
The canonical SMILES for [4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-[2-(2-benzyl-N-methylanilino)ethyl]carbamate is CN(CCNC(=O)Oc1n[nH]c(NC(=O)c2ccccc2Cl)c1Br)c1ccccc1Cc1ccccc1.
What is the InChIKey of [4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-[2-(2-benzyl-N-methylanilino)ethyl]carbamate?
The InChIKey is UWRCFQAHTMFSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrClN5O3/c1-34(22-14-8-5-11-19(22)17-18-9-3-2-4-10-18)16-15-30-27(36)37-26-23(28)24(32-33-26)31-25(35)20-12-6-7-13-21(20)29/h2-14H,15-17H2,1H3,(H,30,36)(H2,31,32,33,35).
What are the key properties of [4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-[2-(2-benzyl-N-methylanilino)ethyl]carbamate?
[4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-[2-(2-benzyl-N-methylanilino)ethyl]carbamate has a molecular weight of 582.89 g/mol, XLogP of 5.89, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-[2-(2-benzyl-N-methylanilino)ethyl]carbamate is sourced from PubChem (CID 69153864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).