3-[cyclobutyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]propan-1-ol

C14H24N4O3 — CID 102868572

IUPAC3-[cyclobutyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]propan-1-ol
SMILESCc1nn(C(C)C)c(N(CCCO)C2CCC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H24N4O3/c1-10(2)17-14(13(18(20)21)11(3)15-17)16(8-5-9-19)12-6-4-7-12/h10,12,19H,4-9H2,1-3H3
InChIKeyUMRXJOLOUYXQTI-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.42
Rot. Bonds7

About 3-[cyclobutyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]propan-1-ol

3-[cyclobutyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]propan-1-ol (PubChem CID 102868572) has the molecular formula C14H24N4O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is 3-[cyclobutyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]propan-1-ol.

Molecular Properties

Compound Name3-[cyclobutyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]propan-1-ol
PubChem CID102868572
Molecular FormulaC14H24N4O3
Molecular Weight296.37 g/mol
Exact Mass296.18
IUPAC Name3-[cyclobutyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]propan-1-ol
SMILESCc1nn(C(C)C)c(N(CCCO)C2CCC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H24N4O3/c1-10(2)17-14(13(18(20)21)11(3)15-17)16(8-5-9-19)12-6-4-7-12/h10,12,19H,4-9H2,1-3H3
InChIKeyUMRXJOLOUYXQTI-UHFFFAOYSA-N
XLogP2.42
TPSA84.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.42
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

3-[cyclobutyl-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]propan-1-ol
CID 102868690
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CID 66029632
3-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)-propan-2-ylamino]propan-1-ol
CID 66028026
3-[cyclobutyl-[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propan-1-ol
CID 102846688
[1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-3-yl]methanol
CID 66029118
2-methyl-3-[methyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]propanoic acid
CID 66028282
3-[[1-(1,3-dimethyl-4-nitropyrazol-5-yl)piperidin-4-yl]-methylamino]propan-1-ol
CID 133315434
2-[cyclopropyl-(1,3-dimethyl-4-nitropyrazol-5-yl)amino]acetic acid
CID 54945668
2-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]cyclopentan-1-ol
CID 66027937
4-N-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-N-propylcyclohexane-1,4-diamine
CID 79117680
[1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)pyrrolidin-3-yl]methanol
CID 66027192
2-[(4-amino-3-methyl-1-propan-2-ylpyrazol-5-yl)-cyclopentylamino]acetamide
CID 66027381

Frequently Asked Questions

What is the IUPAC name of 3-[cyclobutyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]propan-1-ol?
The IUPAC name of 3-[cyclobutyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]propan-1-ol (CID 102868572) is 3-[cyclobutyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]propan-1-ol.
What is the SMILES notation for 3-[cyclobutyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]propan-1-ol?
The canonical SMILES for 3-[cyclobutyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]propan-1-ol is Cc1nn(C(C)C)c(N(CCCO)C2CCC2)c1[N+](=O)[O-].
What is the InChIKey of 3-[cyclobutyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]propan-1-ol?
The InChIKey is UMRXJOLOUYXQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O3/c1-10(2)17-14(13(18(20)21)11(3)15-17)16(8-5-9-19)12-6-4-7-12/h10,12,19H,4-9H2,1-3H3.
What are the key properties of 3-[cyclobutyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]propan-1-ol?
3-[cyclobutyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]propan-1-ol has a molecular weight of 296.37 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclobutyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]propan-1-ol is sourced from PubChem (CID 102868572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).