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

C20H18BrClN4O5 — CID 69153829

IUPAC[4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]carbamate
SMILESCOc1cc(CCNC(=O)Oc2n[nH]c(NC(=O)c3ccccc3Cl)c2Br)ccc1O
InChIInChI=1S/C20H18BrClN4O5/c1-30-15-10-11(6-7-14(15)27)8-9-23-20(29)31-19-16(21)17(25-26-19)24-18(28)12-4-2-3-5-13(12)22/h2-7,10,27H,8-9H2,1H3,(H,23,29)(H2,24,25,26,28)
InChIKeyGEIOJZDQOGIXKB-UHFFFAOYSA-N
MW509.74 g/mol
LogP4.12
Rot. Bonds7

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

[4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]carbamate (PubChem CID 69153829) has the molecular formula C20H18BrClN4O5 and a molecular weight of 509.74 g/mol. Its IUPAC name is [4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]carbamate.

Molecular Properties

Compound Name[4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]carbamate
PubChem CID69153829
Molecular FormulaC20H18BrClN4O5
Molecular Weight509.74 g/mol
Exact Mass508.01
IUPAC Name[4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]carbamate
SMILESCOc1cc(CCNC(=O)Oc2n[nH]c(NC(=O)c3ccccc3Cl)c2Br)ccc1O
InChIInChI=1S/C20H18BrClN4O5/c1-30-15-10-11(6-7-14(15)27)8-9-23-20(29)31-19-16(21)17(25-26-19)24-18(28)12-4-2-3-5-13(12)22/h2-7,10,27H,8-9H2,1H3,(H,23,29)(H2,24,25,26,28)
InChIKeyGEIOJZDQOGIXKB-UHFFFAOYSA-N
XLogP4.12
TPSA125.57 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.74
LogP ≤ 54.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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-(4-hydroxy-3-methoxyphenyl)ethyl]carbamate?
The IUPAC name of [4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]carbamate (CID 69153829) is [4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]carbamate.
What is the SMILES notation for [4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]carbamate?
The canonical SMILES for [4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]carbamate is COc1cc(CCNC(=O)Oc2n[nH]c(NC(=O)c3ccccc3Cl)c2Br)ccc1O.
What is the InChIKey of [4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]carbamate?
The InChIKey is GEIOJZDQOGIXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrClN4O5/c1-30-15-10-11(6-7-14(15)27)8-9-23-20(29)31-19-16(21)17(25-26-19)24-18(28)12-4-2-3-5-13(12)22/h2-7,10,27H,8-9H2,1H3,(H,23,29)(H2,24,25,26,28).
What are the key properties of [4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]carbamate?
[4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]carbamate has a molecular weight of 509.74 g/mol, XLogP of 4.12, 7 rotatable bonds, 4 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-[2-(4-hydroxy-3-methoxyphenyl)ethyl]carbamate is sourced from PubChem (CID 69153829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).