propan-2-yl N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]carbamate

C20H27BrN4O3 — CID 69368505

IUPACpropan-2-yl N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]carbamate
SMILESCC(C)OC(=O)Nc1ccc(OCCC2CCCN2)c(-c2c(Br)cnn2C)c1
InChIInChI=1S/C20H27BrN4O3/c1-13(2)28-20(26)24-15-6-7-18(27-10-8-14-5-4-9-22-14)16(11-15)19-17(21)12-23-25(19)3/h6-7,11-14,22H,4-5,8-10H2,1-3H3,(H,24,26)
InChIKeyOXQXFGUKBKZSST-UHFFFAOYSA-N
MW451.37 g/mol
LogP4.33
Rot. Bonds7

About propan-2-yl N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]carbamate

propan-2-yl N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]carbamate (PubChem CID 69368505) has the molecular formula C20H27BrN4O3 and a molecular weight of 451.37 g/mol. Its IUPAC name is propan-2-yl N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]carbamate
PubChem CID69368505
Molecular FormulaC20H27BrN4O3
Molecular Weight451.37 g/mol
Exact Mass450.13
IUPAC Namepropan-2-yl N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]carbamate
SMILESCC(C)OC(=O)Nc1ccc(OCCC2CCCN2)c(-c2c(Br)cnn2C)c1
InChIInChI=1S/C20H27BrN4O3/c1-13(2)28-20(26)24-15-6-7-18(27-10-8-14-5-4-9-22-14)16(11-15)19-17(21)12-23-25(19)3/h6-7,11-14,22H,4-5,8-10H2,1-3H3,(H,24,26)
InChIKeyOXQXFGUKBKZSST-UHFFFAOYSA-N
XLogP4.33
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.37
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]-4-(trifluoromethyl)benzamide
CID 69370189
2-methylpropyl N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]carbamate
CID 66927760
N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(5-methoxypiperidin-2-yl)ethoxy]phenyl]-3-fluorobenzamide
CID 58964254
N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(4-hydroxypiperidin-1-yl)ethoxy]phenyl]-4-methylpentanamide
CID 66927844
N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-methylbut-2-enamide
CID 58964306
1-(4-fluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-2-ylethoxy)phenyl]urea
CID 66928082
2-(3,4-dimethoxyphenyl)sulfanyl-N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]acetamide
CID 68850959
1-[4-[2-(azepan-1-yl)ethoxy]-3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-3-(4-chlorophenyl)urea
CID 66928386
N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-4-fluorobenzamide
CID 66928354
1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-hydroxyphenyl]-3-(4-chlorophenyl)urea;1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-chlorophenyl)urea
CID 159161626
N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-piperidin-3-yloxyphenyl]-4-chlorobenzamide
CID 66927930
1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyridin-4-ylethoxy)phenyl]-3-(4-chlorophenyl)urea
CID 11548218

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]carbamate?
The IUPAC name of propan-2-yl N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]carbamate (CID 69368505) is propan-2-yl N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]carbamate.
What is the SMILES notation for propan-2-yl N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]carbamate?
The canonical SMILES for propan-2-yl N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]carbamate is CC(C)OC(=O)Nc1ccc(OCCC2CCCN2)c(-c2c(Br)cnn2C)c1.
What is the InChIKey of propan-2-yl N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]carbamate?
The InChIKey is OXQXFGUKBKZSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrN4O3/c1-13(2)28-20(26)24-15-6-7-18(27-10-8-14-5-4-9-22-14)16(11-15)19-17(21)12-23-25(19)3/h6-7,11-14,22H,4-5,8-10H2,1-3H3,(H,24,26).
What are the key properties of propan-2-yl N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]carbamate?
propan-2-yl N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]carbamate has a molecular weight of 451.37 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]carbamate is sourced from PubChem (CID 69368505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).