1-(6-methyl-2,3-dihydroindol-1-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol

C15H18N4O3 — CID 111496299

IUPAC1-(6-methyl-2,3-dihydroindol-1-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol
SMILESCc1ccc2c(c1)N(CC(O)Cn1cc([N+](=O)[O-])cn1)CC2
InChIInChI=1S/C15H18N4O3/c1-11-2-3-12-4-5-17(15(12)6-11)9-14(20)10-18-8-13(7-16-18)19(21)22/h2-3,6-8,14,20H,4-5,9-10H2,1H3
InChIKeyNDQVIMHXVNDLBD-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.52
Rot. Bonds5

About 1-(6-methyl-2,3-dihydroindol-1-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol

1-(6-methyl-2,3-dihydroindol-1-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol (PubChem CID 111496299) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is 1-(6-methyl-2,3-dihydroindol-1-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(6-methyl-2,3-dihydroindol-1-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol
PubChem CID111496299
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Name1-(6-methyl-2,3-dihydroindol-1-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol
SMILESCc1ccc2c(c1)N(CC(O)Cn1cc([N+](=O)[O-])cn1)CC2
InChIInChI=1S/C15H18N4O3/c1-11-2-3-12-4-5-17(15(12)6-11)9-14(20)10-18-8-13(7-16-18)19(21)22/h2-3,6-8,14,20H,4-5,9-10H2,1H3
InChIKeyNDQVIMHXVNDLBD-UHFFFAOYSA-N
XLogP1.52
TPSA84.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.52
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

(2S)-1-(4-nitropyrazol-1-yl)-3-spiro[2H-indole-3,1'-cyclopropane]-1-ylpropan-2-ol
CID 95901109
(2R)-1-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 98775320
1-(2-ethyl-3,4-dihydro-2H-quinolin-1-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 111750633
1-chloro-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 112560108
1-(4-nitropyrazol-1-yl)-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propan-2-ol
CID 109415682
(2R)-1-[(2R)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 98773201
1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 111488278
1-(4-nitropyrazol-1-yl)-3-(3,4,5-trimethylpyrazol-1-yl)propan-2-ol
CID 91662465
1-(4-nitropyrazol-1-yl)-3-(4-thiophen-2-ylpiperazin-1-yl)propan-2-ol
CID 71854303
1-(4-nitropyrazol-1-yl)-3-(propan-2-ylamino)propan-2-ol
CID 43166033
4-methyl-2-(4-nitropyrazol-1-yl)benzoic acid
CID 55107284
1-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 111488240

Frequently Asked Questions

What is the IUPAC name of 1-(6-methyl-2,3-dihydroindol-1-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol?
The IUPAC name of 1-(6-methyl-2,3-dihydroindol-1-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol (CID 111496299) is 1-(6-methyl-2,3-dihydroindol-1-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-(6-methyl-2,3-dihydroindol-1-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol?
The canonical SMILES for 1-(6-methyl-2,3-dihydroindol-1-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol is Cc1ccc2c(c1)N(CC(O)Cn1cc([N+](=O)[O-])cn1)CC2.
What is the InChIKey of 1-(6-methyl-2,3-dihydroindol-1-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol?
The InChIKey is NDQVIMHXVNDLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3/c1-11-2-3-12-4-5-17(15(12)6-11)9-14(20)10-18-8-13(7-16-18)19(21)22/h2-3,6-8,14,20H,4-5,9-10H2,1H3.
What are the key properties of 1-(6-methyl-2,3-dihydroindol-1-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol?
1-(6-methyl-2,3-dihydroindol-1-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol has a molecular weight of 302.33 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-2,3-dihydroindol-1-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol is sourced from PubChem (CID 111496299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).