(4-bromophenyl) N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate

C17H13Br2N3O2 — CID 10195153

IUPAC(4-bromophenyl) N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate
SMILESCn1ncc(Br)c1-c1cccc(NC(=O)Oc2ccc(Br)cc2)c1
InChIInChI=1S/C17H13Br2N3O2/c1-22-16(15(19)10-20-22)11-3-2-4-13(9-11)21-17(23)24-14-7-5-12(18)6-8-14/h2-10H,1H3,(H,21,23)
InChIKeyPNPSANLXWQTUIU-UHFFFAOYSA-N
MW451.12 g/mol
LogP5.22
Rot. Bonds3

About (4-bromophenyl) N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate

(4-bromophenyl) N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate (PubChem CID 10195153) has the molecular formula C17H13Br2N3O2 and a molecular weight of 451.12 g/mol. Its IUPAC name is (4-bromophenyl) N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate.

Molecular Properties

Compound Name(4-bromophenyl) N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate
PubChem CID10195153
Molecular FormulaC17H13Br2N3O2
Molecular Weight451.12 g/mol
Exact Mass448.94
IUPAC Name(4-bromophenyl) N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate
SMILESCn1ncc(Br)c1-c1cccc(NC(=O)Oc2ccc(Br)cc2)c1
InChIInChI=1S/C17H13Br2N3O2/c1-22-16(15(19)10-20-22)11-3-2-4-13(9-11)21-17(23)24-14-7-5-12(18)6-8-14/h2-10H,1H3,(H,21,23)
InChIKeyPNPSANLXWQTUIU-UHFFFAOYSA-N
XLogP5.22
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.12
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-3-[(4-methoxyphenyl)methyl]urea
CID 142269407
1-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-3-(4-chlorophenyl)thiourea
CID 87955368
3-[3-(4-bromo-1-methylpyrazol-5-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556877
N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-3-fluoro-2-methylaniline
CID 10406197
1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(3-methylphenyl)urea
CID 137492363
methyl N-[3-(1-methylpyrazol-4-yl)phenyl]carbamate
CID 110477766
4-bromo-1-methyl-N-(3-methylphenyl)pyrazole-5-carboxamide
CID 19576393
tert-butyl N-[3-(5-amino-1-methylpyrazol-4-yl)phenyl]carbamate
CID 117465942
phenyl N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamate
CID 110418385
phenyl N-[3-(3-amino-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate
CID 89024512
1-(4-chlorophenyl)-3-[3-(4-ethyl-1-methylpyrazol-5-yl)phenyl]urea
CID 10193666
tert-butyl N-[3-(2-methyltriazol-4-yl)phenyl]carbamate
CID 166844908

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl) N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate?
The IUPAC name of (4-bromophenyl) N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate (CID 10195153) is (4-bromophenyl) N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate.
What is the SMILES notation for (4-bromophenyl) N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate?
The canonical SMILES for (4-bromophenyl) N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate is Cn1ncc(Br)c1-c1cccc(NC(=O)Oc2ccc(Br)cc2)c1.
What is the InChIKey of (4-bromophenyl) N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate?
The InChIKey is PNPSANLXWQTUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Br2N3O2/c1-22-16(15(19)10-20-22)11-3-2-4-13(9-11)21-17(23)24-14-7-5-12(18)6-8-14/h2-10H,1H3,(H,21,23).
What are the key properties of (4-bromophenyl) N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate?
(4-bromophenyl) N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate has a molecular weight of 451.12 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate is sourced from PubChem (CID 10195153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).