5-nitro-3-[(E)-2-phenylethenyl]-6-pyrrolidin-1-yl-1H-indazole

C19H18N4O2 — CID 16730500

IUPAC5-nitro-3-[(E)-2-phenylethenyl]-6-pyrrolidin-1-yl-1H-indazole
SMILESO=[N+]([O-])c1cc2c(/C=C/c3ccccc3)n[nH]c2cc1N1CCCC1
InChIInChI=1S/C19H18N4O2/c24-23(25)19-12-15-16(9-8-14-6-2-1-3-7-14)20-21-17(15)13-18(19)22-10-4-5-11-22/h1-3,6-9,12-13H,4-5,10-11H2,(H,20,21)/b9-8+
InChIKeyHBGNZQRVHBIHPS-CMDGGOBGSA-N
MW334.38 g/mol
LogP4.24
Rot. Bonds4

About 5-nitro-3-[(E)-2-phenylethenyl]-6-pyrrolidin-1-yl-1H-indazole

5-nitro-3-[(E)-2-phenylethenyl]-6-pyrrolidin-1-yl-1H-indazole (PubChem CID 16730500) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is 5-nitro-3-[(E)-2-phenylethenyl]-6-pyrrolidin-1-yl-1H-indazole.

Molecular Properties

Compound Name5-nitro-3-[(E)-2-phenylethenyl]-6-pyrrolidin-1-yl-1H-indazole
PubChem CID16730500
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC Name5-nitro-3-[(E)-2-phenylethenyl]-6-pyrrolidin-1-yl-1H-indazole
SMILESO=[N+]([O-])c1cc2c(/C=C/c3ccccc3)n[nH]c2cc1N1CCCC1
InChIInChI=1S/C19H18N4O2/c24-23(25)19-12-15-16(9-8-14-6-2-1-3-7-14)20-21-17(15)13-18(19)22-10-4-5-11-22/h1-3,6-9,12-13H,4-5,10-11H2,(H,20,21)/b9-8+
InChIKeyHBGNZQRVHBIHPS-CMDGGOBGSA-N
XLogP4.24
TPSA75.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5,7-Dinitro-3-phenyl-1H-indazole
CID 135416134
N,N-Diethyl-5-nitropyrazolo(3,4,5-kl)acridine-2(6H)-ethanamine
CID 3062798
N,N-diethyl-2-(8-methyl-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-14-yl)ethanamine
CID 13588235
6-(pyrrolidin-1-yl)-3-styryl-1H-indazol-5-amine
CID 16730501
N-[1-(3-nitrobenzyl)-3-piperidyl]-N-(1H-5-indazolyl)amine
CID 21098512
N-(1-(4-nitrobenzyl)piperidin-3-yl)-1H-indazol-5-amine
CID 21098530
14-[2-(dimethylamino)ethyl]-N,N-dimethyl-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-amine
CID 135997757
14-[2-(diethylamino)ethyl]-N,N-dimethyl-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-amine
CID 136076416
N,N-diethyl-2-(4-methyl-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)ethanamine
CID 136076427
N-(2-nitrobenzyl)-1H-indazol-6-amine
CID 784384
5-[[3-(3-Fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]-2,1,3-benzoxadiazole
CID 26399820
5-[[3-(2-Fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]-2,1,3-benzoxadiazole
CID 28311037

Frequently Asked Questions

What is the IUPAC name of 5-nitro-3-[(E)-2-phenylethenyl]-6-pyrrolidin-1-yl-1H-indazole?
The IUPAC name of 5-nitro-3-[(E)-2-phenylethenyl]-6-pyrrolidin-1-yl-1H-indazole (CID 16730500) is 5-nitro-3-[(E)-2-phenylethenyl]-6-pyrrolidin-1-yl-1H-indazole.
What is the SMILES notation for 5-nitro-3-[(E)-2-phenylethenyl]-6-pyrrolidin-1-yl-1H-indazole?
The canonical SMILES for 5-nitro-3-[(E)-2-phenylethenyl]-6-pyrrolidin-1-yl-1H-indazole is O=[N+]([O-])c1cc2c(/C=C/c3ccccc3)n[nH]c2cc1N1CCCC1.
What is the InChIKey of 5-nitro-3-[(E)-2-phenylethenyl]-6-pyrrolidin-1-yl-1H-indazole?
The InChIKey is HBGNZQRVHBIHPS-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H18N4O2/c24-23(25)19-12-15-16(9-8-14-6-2-1-3-7-14)20-21-17(15)13-18(19)22-10-4-5-11-22/h1-3,6-9,12-13H,4-5,10-11H2,(H,20,21)/b9-8+.
What are the key properties of 5-nitro-3-[(E)-2-phenylethenyl]-6-pyrrolidin-1-yl-1H-indazole?
5-nitro-3-[(E)-2-phenylethenyl]-6-pyrrolidin-1-yl-1H-indazole has a molecular weight of 334.38 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-3-[(E)-2-phenylethenyl]-6-pyrrolidin-1-yl-1H-indazole is sourced from PubChem (CID 16730500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).