1-(4-nitropyrazol-1-yl)-3-(2-phenylazepan-1-yl)propan-2-ol

C18H24N4O3 — CID 111476644

IUPAC1-(4-nitropyrazol-1-yl)-3-(2-phenylazepan-1-yl)propan-2-ol
SMILESO=[N+]([O-])c1cnn(CC(O)CN2CCCCCC2c2ccccc2)c1
InChIInChI=1S/C18H24N4O3/c23-17(14-21-12-16(11-19-21)22(24)25)13-20-10-6-2-5-9-18(20)15-7-3-1-4-8-15/h1,3-4,7-8,11-12,17-18,23H,2,5-6,9-10,13-14H2
InChIKeyAYYAODRUABSXAE-UHFFFAOYSA-N
MW344.41 g/mol
LogP2.77
Rot. Bonds6

About 1-(4-nitropyrazol-1-yl)-3-(2-phenylazepan-1-yl)propan-2-ol

1-(4-nitropyrazol-1-yl)-3-(2-phenylazepan-1-yl)propan-2-ol (PubChem CID 111476644) has the molecular formula C18H24N4O3 and a molecular weight of 344.41 g/mol. Its IUPAC name is 1-(4-nitropyrazol-1-yl)-3-(2-phenylazepan-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(4-nitropyrazol-1-yl)-3-(2-phenylazepan-1-yl)propan-2-ol
PubChem CID111476644
Molecular FormulaC18H24N4O3
Molecular Weight344.41 g/mol
Exact Mass344.18
IUPAC Name1-(4-nitropyrazol-1-yl)-3-(2-phenylazepan-1-yl)propan-2-ol
SMILESO=[N+]([O-])c1cnn(CC(O)CN2CCCCCC2c2ccccc2)c1
InChIInChI=1S/C18H24N4O3/c23-17(14-21-12-16(11-19-21)22(24)25)13-20-10-6-2-5-9-18(20)15-7-3-1-4-8-15/h1,3-4,7-8,11-12,17-18,23H,2,5-6,9-10,13-14H2
InChIKeyAYYAODRUABSXAE-UHFFFAOYSA-N
XLogP2.77
TPSA84.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(2R)-1-[(2R)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 98773201
(2S)-1-(4-nitropyrazol-1-yl)-3-[(3R)-3-piperidin-1-ylpiperidin-1-yl]propan-2-ol
CID 100838500
1-(4-nitropyrazol-1-yl)-3-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol
CID 111488205
1-(cyclooctylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 60897516
1-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 154793764
1-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 111488985
(2R)-1-[cyclohexyl(2-hydroxyethyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 97010459
1-chloro-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 112560108
1-(2-ethyl-3,4-dihydro-2H-quinolin-1-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 111750633
1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 111488278
(2R)-1-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 98775320
1-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 111565334

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitropyrazol-1-yl)-3-(2-phenylazepan-1-yl)propan-2-ol?
The IUPAC name of 1-(4-nitropyrazol-1-yl)-3-(2-phenylazepan-1-yl)propan-2-ol (CID 111476644) is 1-(4-nitropyrazol-1-yl)-3-(2-phenylazepan-1-yl)propan-2-ol.
What is the SMILES notation for 1-(4-nitropyrazol-1-yl)-3-(2-phenylazepan-1-yl)propan-2-ol?
The canonical SMILES for 1-(4-nitropyrazol-1-yl)-3-(2-phenylazepan-1-yl)propan-2-ol is O=[N+]([O-])c1cnn(CC(O)CN2CCCCCC2c2ccccc2)c1.
What is the InChIKey of 1-(4-nitropyrazol-1-yl)-3-(2-phenylazepan-1-yl)propan-2-ol?
The InChIKey is AYYAODRUABSXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3/c23-17(14-21-12-16(11-19-21)22(24)25)13-20-10-6-2-5-9-18(20)15-7-3-1-4-8-15/h1,3-4,7-8,11-12,17-18,23H,2,5-6,9-10,13-14H2.
What are the key properties of 1-(4-nitropyrazol-1-yl)-3-(2-phenylazepan-1-yl)propan-2-ol?
1-(4-nitropyrazol-1-yl)-3-(2-phenylazepan-1-yl)propan-2-ol has a molecular weight of 344.41 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitropyrazol-1-yl)-3-(2-phenylazepan-1-yl)propan-2-ol is sourced from PubChem (CID 111476644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).