[1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)pyrrolidin-3-yl]methanol

C12H20N4O3 — CID 66027192

IUPAC[1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)pyrrolidin-3-yl]methanol
SMILESCc1nn(C(C)C)c(N2CCC(CO)C2)c1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O3/c1-8(2)15-12(11(16(18)19)9(3)13-15)14-5-4-10(6-14)7-17/h8,10,17H,4-7H2,1-3H3
InChIKeyVRTQWEUFBFMJAO-UHFFFAOYSA-N
MW268.32 g/mol
LogP1.50
Rot. Bonds4

About [1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)pyrrolidin-3-yl]methanol

[1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)pyrrolidin-3-yl]methanol (PubChem CID 66027192) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is [1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)pyrrolidin-3-yl]methanol
PubChem CID66027192
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name[1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)pyrrolidin-3-yl]methanol
SMILESCc1nn(C(C)C)c(N2CCC(CO)C2)c1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O3/c1-8(2)15-12(11(16(18)19)9(3)13-15)14-5-4-10(6-14)7-17/h8,10,17H,4-7H2,1-3H3
InChIKeyVRTQWEUFBFMJAO-UHFFFAOYSA-N
XLogP1.50
TPSA84.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.50
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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Frequently Asked Questions

What is the IUPAC name of [1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)pyrrolidin-3-yl]methanol?
The IUPAC name of [1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)pyrrolidin-3-yl]methanol (CID 66027192) is [1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)pyrrolidin-3-yl]methanol.
What is the SMILES notation for [1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)pyrrolidin-3-yl]methanol?
The canonical SMILES for [1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)pyrrolidin-3-yl]methanol is Cc1nn(C(C)C)c(N2CCC(CO)C2)c1[N+](=O)[O-].
What is the InChIKey of [1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)pyrrolidin-3-yl]methanol?
The InChIKey is VRTQWEUFBFMJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-8(2)15-12(11(16(18)19)9(3)13-15)14-5-4-10(6-14)7-17/h8,10,17H,4-7H2,1-3H3.
What are the key properties of [1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)pyrrolidin-3-yl]methanol?
[1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)pyrrolidin-3-yl]methanol has a molecular weight of 268.32 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)pyrrolidin-3-yl]methanol is sourced from PubChem (CID 66027192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).