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

C21H29BrN4O3 — CID 66927760

IUPAC2-methylpropyl N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]carbamate
SMILESCC(C)COC(=O)Nc1ccc(OCCN2CCCC2)c(-c2c(Br)cnn2C)c1
InChIInChI=1S/C21H29BrN4O3/c1-15(2)14-29-21(27)24-16-6-7-19(28-11-10-26-8-4-5-9-26)17(12-16)20-18(22)13-23-25(20)3/h6-7,12-13,15H,4-5,8-11,14H2,1-3H3,(H,24,27)
InChIKeyPVNVQWDMDVZQOU-UHFFFAOYSA-N
MW465.39 g/mol
LogP4.53
Rot. Bonds8

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

2-methylpropyl N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]carbamate (PubChem CID 66927760) has the molecular formula C21H29BrN4O3 and a molecular weight of 465.39 g/mol. Its IUPAC name is 2-methylpropyl N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]carbamate
PubChem CID66927760
Molecular FormulaC21H29BrN4O3
Molecular Weight465.39 g/mol
Exact Mass464.14
IUPAC Name2-methylpropyl N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]carbamate
SMILESCC(C)COC(=O)Nc1ccc(OCCN2CCCC2)c(-c2c(Br)cnn2C)c1
InChIInChI=1S/C21H29BrN4O3/c1-15(2)14-29-21(27)24-16-6-7-19(28-11-10-26-8-4-5-9-26)17(12-16)20-18(22)13-23-25(20)3/h6-7,12-13,15H,4-5,8-11,14H2,1-3H3,(H,24,27)
InChIKeyPVNVQWDMDVZQOU-UHFFFAOYSA-N
XLogP4.53
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.39
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-methylbut-2-enamide
CID 58964306
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-(4-hydroxypiperidin-1-yl)ethoxy]phenyl]-4-methylpentanamide
CID 66927844
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-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(1,3-thiazol-2-yl)propanamide
CID 66927902
N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-piperidin-1-ylethoxy)phenyl]acetamide
CID 66927767
propan-2-yl N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]carbamate
CID 69368505
3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)aniline;1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-hydroxyphenyl)urea;4-[tert-butyl(dimethyl)silyl]oxyaniline
CID 157411988
N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-4-fluorobenzamide
CID 66928354
3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)aniline;1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-hydroxyphenyl)urea;4-[tert-butyl(dimethyl)silyl]oxyaniline;methane
CID 160753993
N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-piperidin-1-ylethoxy)phenyl]-1,3-benzoxazol-2-amine
CID 11562338
N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]phenyl]-4-chlorobenzamide
CID 66928715

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]carbamate?
The IUPAC name of 2-methylpropyl N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]carbamate (CID 66927760) is 2-methylpropyl N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]carbamate?
The canonical SMILES for 2-methylpropyl N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]carbamate is CC(C)COC(=O)Nc1ccc(OCCN2CCCC2)c(-c2c(Br)cnn2C)c1.
What is the InChIKey of 2-methylpropyl N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]carbamate?
The InChIKey is PVNVQWDMDVZQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BrN4O3/c1-15(2)14-29-21(27)24-16-6-7-19(28-11-10-26-8-4-5-9-26)17(12-16)20-18(22)13-23-25(20)3/h6-7,12-13,15H,4-5,8-11,14H2,1-3H3,(H,24,27).
What are the key properties of 2-methylpropyl N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]carbamate?
2-methylpropyl N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]carbamate has a molecular weight of 465.39 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]carbamate is sourced from PubChem (CID 66927760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).