3-[3-[(1-cyanocyclopropyl)carbamoyl]indazol-1-yl]propyl nitrate

C15H15N5O4 — CID 78324213

IUPAC3-[3-[(1-cyanocyclopropyl)carbamoyl]indazol-1-yl]propyl nitrate
SMILESN#CC1(NC(=O)c2nn(CCCO[N+](=O)[O-])c3ccccc23)CC1
InChIInChI=1S/C15H15N5O4/c16-10-15(6-7-15)17-14(21)13-11-4-1-2-5-12(11)19(18-13)8-3-9-24-20(22)23/h1-2,4-5H,3,6-9H2,(H,17,21)
InChIKeyIHGHSOVWNNNFJL-UHFFFAOYSA-N
MW329.32 g/mol
LogP1.42
Rot. Bonds7

About 3-[3-[(1-cyanocyclopropyl)carbamoyl]indazol-1-yl]propyl nitrate

3-[3-[(1-cyanocyclopropyl)carbamoyl]indazol-1-yl]propyl nitrate (PubChem CID 78324213) has the molecular formula C15H15N5O4 and a molecular weight of 329.32 g/mol. Its IUPAC name is 3-[3-[(1-cyanocyclopropyl)carbamoyl]indazol-1-yl]propyl nitrate.

Molecular Properties

Compound Name3-[3-[(1-cyanocyclopropyl)carbamoyl]indazol-1-yl]propyl nitrate
PubChem CID78324213
Molecular FormulaC15H15N5O4
Molecular Weight329.32 g/mol
Exact Mass329.11
IUPAC Name3-[3-[(1-cyanocyclopropyl)carbamoyl]indazol-1-yl]propyl nitrate
SMILESN#CC1(NC(=O)c2nn(CCCO[N+](=O)[O-])c3ccccc23)CC1
InChIInChI=1S/C15H15N5O4/c16-10-15(6-7-15)17-14(21)13-11-4-1-2-5-12(11)19(18-13)8-3-9-24-20(22)23/h1-2,4-5H,3,6-9H2,(H,17,21)
InChIKeyIHGHSOVWNNNFJL-UHFFFAOYSA-N
XLogP1.42
TPSA123.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[1-(3-nitrooxypropyl)indazole-3-carbonyl]amino]adamantane-1-carboxylic acid
CID 78324214
methyl 1-(3-methoxypropyl)indazole-3-carboxylate
CID 68501253
methyl 1-(3-cyanopropyl)indazole-3-carboxylate
CID 68892890
5-[3-(1-adamantylcarbamoyl)indazol-1-yl]pentanoic acid
CID 124518899
ethyl 1-(3-methoxypropyl)indazole-3-carboxylate
CID 90286417
[1-(2-methoxyethyl)indazol-3-yl]-(2-nitrophenyl)methanone
CID 170857621
6-[3-(1-adamantylcarbamoyl)-4-methyl-5-phenylpyrazol-1-yl]hexyl nitrate
CID 121249269
3-(3-acetylindazol-1-yl)propanenitrile
CID 132942081
N-methyl-1-pent-4-enylindazole-3-carboxamide
CID 169175669
1-[3-(2,2,2-trifluoroethoxy)propyl]indazole-3-carboxylic acid
CID 63106484
2-[1-[(1-methylindazole-3-carbonyl)amino]cyclobutyl]acetic acid
CID 103117029
3-[3-(4-cyanooxan-4-yl)propyl]-N-methyl-4-oxophthalazine-1-carboxamide
CID 167881409

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1-cyanocyclopropyl)carbamoyl]indazol-1-yl]propyl nitrate?
The IUPAC name of 3-[3-[(1-cyanocyclopropyl)carbamoyl]indazol-1-yl]propyl nitrate (CID 78324213) is 3-[3-[(1-cyanocyclopropyl)carbamoyl]indazol-1-yl]propyl nitrate.
What is the SMILES notation for 3-[3-[(1-cyanocyclopropyl)carbamoyl]indazol-1-yl]propyl nitrate?
The canonical SMILES for 3-[3-[(1-cyanocyclopropyl)carbamoyl]indazol-1-yl]propyl nitrate is N#CC1(NC(=O)c2nn(CCCO[N+](=O)[O-])c3ccccc23)CC1.
What is the InChIKey of 3-[3-[(1-cyanocyclopropyl)carbamoyl]indazol-1-yl]propyl nitrate?
The InChIKey is IHGHSOVWNNNFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O4/c16-10-15(6-7-15)17-14(21)13-11-4-1-2-5-12(11)19(18-13)8-3-9-24-20(22)23/h1-2,4-5H,3,6-9H2,(H,17,21).
What are the key properties of 3-[3-[(1-cyanocyclopropyl)carbamoyl]indazol-1-yl]propyl nitrate?
3-[3-[(1-cyanocyclopropyl)carbamoyl]indazol-1-yl]propyl nitrate has a molecular weight of 329.32 g/mol, XLogP of 1.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1-cyanocyclopropyl)carbamoyl]indazol-1-yl]propyl nitrate is sourced from PubChem (CID 78324213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).