(3S)-1-(3-bromophenyl)-5-oxo-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

C19H21BrN4O2 — CID 100696324

IUPAC(3S)-1-(3-bromophenyl)-5-oxo-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
SMILESO=C(NCc1cnn2c1CCCC2)[C@H]1CC(=O)N(c2cccc(Br)c2)C1
InChIInChI=1S/C19H21BrN4O2/c20-15-4-3-5-16(9-15)23-12-13(8-18(23)25)19(26)21-10-14-11-22-24-7-2-1-6-17(14)24/h3-5,9,11,13H,1-2,6-8,10,12H2,(H,21,26)/t13-/m0/s1
InChIKeyZITGZZZOMJDYQU-ZDUSSCGKSA-N
MW417.31 g/mol
LogP2.65
Rot. Bonds4

About (3S)-1-(3-bromophenyl)-5-oxo-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

(3S)-1-(3-bromophenyl)-5-oxo-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide (PubChem CID 100696324) has the molecular formula C19H21BrN4O2 and a molecular weight of 417.31 g/mol. Its IUPAC name is (3S)-1-(3-bromophenyl)-5-oxo-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(3-bromophenyl)-5-oxo-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
PubChem CID100696324
Molecular FormulaC19H21BrN4O2
Molecular Weight417.31 g/mol
Exact Mass416.08
IUPAC Name(3S)-1-(3-bromophenyl)-5-oxo-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
SMILESO=C(NCc1cnn2c1CCCC2)[C@H]1CC(=O)N(c2cccc(Br)c2)C1
InChIInChI=1S/C19H21BrN4O2/c20-15-4-3-5-16(9-15)23-12-13(8-18(23)25)19(26)21-10-14-11-22-24-7-2-1-6-17(14)24/h3-5,9,11,13H,1-2,6-8,10,12H2,(H,21,26)/t13-/m0/s1
InChIKeyZITGZZZOMJDYQU-ZDUSSCGKSA-N
XLogP2.65
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.31
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromophenyl)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 42952883
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CID 55720372
1-(3-bromophenyl)-5-oxo-N-prop-2-ynylpyrrolidine-3-carboxamide
CID 46581216
1-(3-bromophenyl)-N-(2-fluoroethyl)-5-oxopyrrolidine-3-carboxamide
CID 119037342
1-(3-bromophenyl)-5-oxo-N-propylpyrrolidine-3-carboxamide
CID 84503378
(3R)-1-(3-bromophenyl)-N-[(2-imidazol-1-yl-3-pyridinyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 37183309
1-(3-bromophenyl)-5-oxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-3-carboxamide
CID 43058804
1-(3-bromophenyl)-5-oxo-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide
CID 56557688
N-(1,3-benzothiazol-2-ylmethyl)-1-(3-bromophenyl)-5-oxopyrrolidine-3-carboxamide
CID 46588771
1-(3-bromophenyl)-5-oxo-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]pyrrolidine-3-carboxamide
CID 90550958
1-(3-bromophenyl)-5-oxo-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrrolidine-3-carboxamide
CID 55867800
1-(3-bromophenyl)-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-5-oxopyrrolidine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-bromophenyl)-5-oxo-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(3-bromophenyl)-5-oxo-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide (CID 100696324) is (3S)-1-(3-bromophenyl)-5-oxo-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(3-bromophenyl)-5-oxo-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(3-bromophenyl)-5-oxo-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide is O=C(NCc1cnn2c1CCCC2)[C@H]1CC(=O)N(c2cccc(Br)c2)C1.
What is the InChIKey of (3S)-1-(3-bromophenyl)-5-oxo-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide?
The InChIKey is ZITGZZZOMJDYQU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21BrN4O2/c20-15-4-3-5-16(9-15)23-12-13(8-18(23)25)19(26)21-10-14-11-22-24-7-2-1-6-17(14)24/h3-5,9,11,13H,1-2,6-8,10,12H2,(H,21,26)/t13-/m0/s1.
What are the key properties of (3S)-1-(3-bromophenyl)-5-oxo-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide?
(3S)-1-(3-bromophenyl)-5-oxo-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 417.31 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-bromophenyl)-5-oxo-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 100696324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).