1-[(3-methylcyclopentyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol

C12H20N4O3 — CID 114545822

IUPAC1-[(3-methylcyclopentyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol
SMILESCC1CCC(NCC(O)Cn2cc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C12H20N4O3/c1-9-2-3-10(4-9)13-6-12(17)8-15-7-11(5-14-15)16(18)19/h5,7,9-10,12-13,17H,2-4,6,8H2,1H3
InChIKeyNHCNFTQUPSWTHQ-UHFFFAOYSA-N
MW268.32 g/mol
LogP0.93
Rot. Bonds6

About 1-[(3-methylcyclopentyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol

1-[(3-methylcyclopentyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol (PubChem CID 114545822) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 1-[(3-methylcyclopentyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[(3-methylcyclopentyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol
PubChem CID114545822
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name1-[(3-methylcyclopentyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol
SMILESCC1CCC(NCC(O)Cn2cc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C12H20N4O3/c1-9-2-3-10(4-9)13-6-12(17)8-15-7-11(5-14-15)16(18)19/h5,7,9-10,12-13,17H,2-4,6,8H2,1H3
InChIKeyNHCNFTQUPSWTHQ-UHFFFAOYSA-N
XLogP0.93
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 50.93
H-Bond Donors ≤ 52
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

1-(cyclooctylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 60897516
1-[(1,1-dioxothian-4-yl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 60908593
1-(4-nitropyrazol-1-yl)-3-[(2,2,3,3-tetramethylcyclopropyl)amino]propan-2-ol
CID 79358249
3-[[[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]methyl]cyclobutan-1-ol
CID 66006120
1-(4-nitropyrazol-1-yl)-3-(propan-2-ylamino)propan-2-ol
CID 43166033
1-(3-methylbutan-2-ylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 60899857
1-[(3-methyl-2-propan-2-ylbutyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 102905334
3-[[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]-2,3-dimethylbutan-2-ol
CID 103911913
1-(3-butoxypropylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 115663099
1-(2-aminoethylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 62141291
3-[[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]-2,2-dimethylpropan-1-ol
CID 115359792
1-(4-nitropyrazol-1-yl)-3-(2-propan-2-yloxyethylamino)propan-2-ol
CID 104760165

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylcyclopentyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol?
The IUPAC name of 1-[(3-methylcyclopentyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol (CID 114545822) is 1-[(3-methylcyclopentyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-[(3-methylcyclopentyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol?
The canonical SMILES for 1-[(3-methylcyclopentyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol is CC1CCC(NCC(O)Cn2cc([N+](=O)[O-])cn2)C1.
What is the InChIKey of 1-[(3-methylcyclopentyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol?
The InChIKey is NHCNFTQUPSWTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-9-2-3-10(4-9)13-6-12(17)8-15-7-11(5-14-15)16(18)19/h5,7,9-10,12-13,17H,2-4,6,8H2,1H3.
What are the key properties of 1-[(3-methylcyclopentyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol?
1-[(3-methylcyclopentyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol has a molecular weight of 268.32 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylcyclopentyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol is sourced from PubChem (CID 114545822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).