3-(4-bromophenyl)-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-1H-pyrazole-5-carboxamide

C19H20BrN5OS — CID 86953670

IUPAC3-(4-bromophenyl)-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-1H-pyrazole-5-carboxamide
SMILESO=C(NCCc1csc(N2CCCC2)n1)c1cc(-c2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C19H20BrN5OS/c20-14-5-3-13(4-6-14)16-11-17(24-23-16)18(26)21-8-7-15-12-27-19(22-15)25-9-1-2-10-25/h3-6,11-12H,1-2,7-10H2,(H,21,26)(H,23,24)
InChIKeyQLYOVIRQONVLDQ-UHFFFAOYSA-N
MW446.37 g/mol
LogP3.87
Rot. Bonds6

About 3-(4-bromophenyl)-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-1H-pyrazole-5-carboxamide

3-(4-bromophenyl)-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-1H-pyrazole-5-carboxamide (PubChem CID 86953670) has the molecular formula C19H20BrN5OS and a molecular weight of 446.37 g/mol. Its IUPAC name is 3-(4-bromophenyl)-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-bromophenyl)-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-1H-pyrazole-5-carboxamide
PubChem CID86953670
Molecular FormulaC19H20BrN5OS
Molecular Weight446.37 g/mol
Exact Mass445.06
IUPAC Name3-(4-bromophenyl)-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-1H-pyrazole-5-carboxamide
SMILESO=C(NCCc1csc(N2CCCC2)n1)c1cc(-c2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C19H20BrN5OS/c20-14-5-3-13(4-6-14)16-11-17(24-23-16)18(26)21-8-7-15-12-27-19(22-15)25-9-1-2-10-25/h3-6,11-12H,1-2,7-10H2,(H,21,26)(H,23,24)
InChIKeyQLYOVIRQONVLDQ-UHFFFAOYSA-N
XLogP3.87
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.37
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]benzamide
CID 110398036
3,4-dimethyl-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]benzamide
CID 110398045
3-(4-bromophenyl)-N-(2-sulfanylethyl)-1H-pyrazole-5-carboxamide
CID 141406980
3-methyl-N-[2-(2-piperidin-1-yl-1,3-thiazol-4-yl)ethyl]benzamide
CID 110398163
N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]cyclobutanecarboxamide
CID 110398101
methyl N-[2-(2-piperidin-1-yl-1,3-thiazol-4-yl)ethyl]carbamate
CID 110398213
2,2-dimethyl-N-[2-(2-piperidin-1-yl-1,3-thiazol-4-yl)ethyl]propanamide
CID 110398156
1,3,5-trimethyl-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]pyrazole-4-carboxamide
CID 136526678
1-[(1-hydroxycyclopentyl)methyl]-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]urea
CID 111507108
4-amino-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]pentanamide
CID 120565652
(2S)-2-amino-3,3-dimethyl-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]butanamide
CID 119888192
2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]acetamide
CID 86953665

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(4-bromophenyl)-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-1H-pyrazole-5-carboxamide (CID 86953670) is 3-(4-bromophenyl)-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-bromophenyl)-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-bromophenyl)-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-1H-pyrazole-5-carboxamide is O=C(NCCc1csc(N2CCCC2)n1)c1cc(-c2ccc(Br)cc2)n[nH]1.
What is the InChIKey of 3-(4-bromophenyl)-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-1H-pyrazole-5-carboxamide?
The InChIKey is QLYOVIRQONVLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN5OS/c20-14-5-3-13(4-6-14)16-11-17(24-23-16)18(26)21-8-7-15-12-27-19(22-15)25-9-1-2-10-25/h3-6,11-12H,1-2,7-10H2,(H,21,26)(H,23,24).
What are the key properties of 3-(4-bromophenyl)-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-1H-pyrazole-5-carboxamide?
3-(4-bromophenyl)-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-1H-pyrazole-5-carboxamide has a molecular weight of 446.37 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 86953670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).