(3-amino-1H-indazol-5-yl)-[(2R)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]pyrrolidin-1-yl]methanone

C19H22N4O — CID 130450270

IUPAC(3-amino-1H-indazol-5-yl)-[(2R)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]pyrrolidin-1-yl]methanone
SMILESC=C(/C=C\C=C/C)[C@H]1CCCN1C(=O)c1ccc2[nH]nc(N)c2c1
InChIInChI=1S/C19H22N4O/c1-3-4-5-7-13(2)17-8-6-11-23(17)19(24)14-9-10-16-15(12-14)18(20)22-21-16/h3-5,7,9-10,12,17H,2,6,8,11H2,1H3,(H3,20,21,22)/b4-3-,7-5-/t17-/m1/s1
InChIKeyZQSWFKJXMYZWKB-XGSDDXMCSA-N
MW322.41 g/mol
LogP3.44
Rot. Bonds4

About (3-amino-1H-indazol-5-yl)-[(2R)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]pyrrolidin-1-yl]methanone

(3-amino-1H-indazol-5-yl)-[(2R)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]pyrrolidin-1-yl]methanone (PubChem CID 130450270) has the molecular formula C19H22N4O and a molecular weight of 322.41 g/mol. Its IUPAC name is (3-amino-1H-indazol-5-yl)-[(2R)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-amino-1H-indazol-5-yl)-[(2R)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]pyrrolidin-1-yl]methanone
PubChem CID130450270
Molecular FormulaC19H22N4O
Molecular Weight322.41 g/mol
Exact Mass322.18
IUPAC Name(3-amino-1H-indazol-5-yl)-[(2R)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]pyrrolidin-1-yl]methanone
SMILESC=C(/C=C\C=C/C)[C@H]1CCCN1C(=O)c1ccc2[nH]nc(N)c2c1
InChIInChI=1S/C19H22N4O/c1-3-4-5-7-13(2)17-8-6-11-23(17)19(24)14-9-10-16-15(12-14)18(20)22-21-16/h3-5,7,9-10,12,17H,2,6,8,11H2,1H3,(H3,20,21,22)/b4-3-,7-5-/t17-/m1/s1
InChIKeyZQSWFKJXMYZWKB-XGSDDXMCSA-N
XLogP3.44
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3-amino-1H-indazol-5-yl)-[2-(4-chloro-3-fluorophenyl)pyrrolidin-1-yl]methanone
CID 130423582
(3-amino-1H-indazol-5-yl)-(2-phenylaziridin-1-yl)methanone
CID 130423644
1-(5-amino-1H-indazole-3-carbonyl)piperidine-2-carboxamide
CID 61107580
3-amino-N-[(E)-but-2-enyl]-1H-indazole-5-carboxamide;ethane;(3Z)-penta-1,3-dien-2-ol
CID 143156354
1-(5-bromo-1H-indazole-3-carbonyl)-N-methylpiperidine-2-carboxamide
CID 136524888
1-(1H-indole-5-carbonyl)pyrrolidine-2-carboxamide
CID 63723246
(5-amino-1H-indazol-3-yl)-(2-ethylpiperidin-1-yl)methanone
CID 60905246
1-(3-amino-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 61159154
methyl 1-(1H-indazole-3-carbonyl)pyrrolidine-2-carboxylate
CID 43410192
[2-(aminomethyl)pyrrolidin-1-yl]-(5-bromo-1H-indazol-3-yl)methanone
CID 119633174
1-(3H-benzimidazole-5-carbonyl)pyrrolidine-2-carboxamide
CID 43582965
(5-amino-1H-indazol-3-yl)-(2,6-dimethylpiperidin-1-yl)methanone
CID 60905359

Frequently Asked Questions

What is the IUPAC name of (3-amino-1H-indazol-5-yl)-[(2R)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of (3-amino-1H-indazol-5-yl)-[(2R)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]pyrrolidin-1-yl]methanone (CID 130450270) is (3-amino-1H-indazol-5-yl)-[(2R)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-amino-1H-indazol-5-yl)-[(2R)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-amino-1H-indazol-5-yl)-[(2R)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]pyrrolidin-1-yl]methanone is C=C(/C=C\C=C/C)[C@H]1CCCN1C(=O)c1ccc2[nH]nc(N)c2c1.
What is the InChIKey of (3-amino-1H-indazol-5-yl)-[(2R)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]pyrrolidin-1-yl]methanone?
The InChIKey is ZQSWFKJXMYZWKB-XGSDDXMCSA-N. The full InChI is InChI=1S/C19H22N4O/c1-3-4-5-7-13(2)17-8-6-11-23(17)19(24)14-9-10-16-15(12-14)18(20)22-21-16/h3-5,7,9-10,12,17H,2,6,8,11H2,1H3,(H3,20,21,22)/b4-3-,7-5-/t17-/m1/s1.
What are the key properties of (3-amino-1H-indazol-5-yl)-[(2R)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]pyrrolidin-1-yl]methanone?
(3-amino-1H-indazol-5-yl)-[(2R)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]pyrrolidin-1-yl]methanone has a molecular weight of 322.41 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-1H-indazol-5-yl)-[(2R)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 130450270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).