2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(2-hydroxycyclopentyl)methyl]-N-methylacetamide

C14H22N4O4 — CID 109400038

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(2-hydroxycyclopentyl)methyl]-N-methylacetamide
SMILESCc1nn(CC(=O)N(C)CC2CCCC2O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H22N4O4/c1-9-14(18(21)22)10(2)17(15-9)8-13(20)16(3)7-11-5-4-6-12(11)19/h11-12,19H,4-8H2,1-3H3
InChIKeyHVVMHUGTMZHGJN-UHFFFAOYSA-N
MW310.35 g/mol
LogP1.03
Rot. Bonds5

About 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(2-hydroxycyclopentyl)methyl]-N-methylacetamide

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(2-hydroxycyclopentyl)methyl]-N-methylacetamide (PubChem CID 109400038) has the molecular formula C14H22N4O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(2-hydroxycyclopentyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(2-hydroxycyclopentyl)methyl]-N-methylacetamide
PubChem CID109400038
Molecular FormulaC14H22N4O4
Molecular Weight310.35 g/mol
Exact Mass310.16
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(2-hydroxycyclopentyl)methyl]-N-methylacetamide
SMILESCc1nn(CC(=O)N(C)CC2CCCC2O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H22N4O4/c1-9-14(18(21)22)10(2)17(15-9)8-13(20)16(3)7-11-5-4-6-12(11)19/h11-12,19H,4-8H2,1-3H3
InChIKeyHVVMHUGTMZHGJN-UHFFFAOYSA-N
XLogP1.03
TPSA101.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.03
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 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(2-hydroxycyclopentyl)methyl]-N-methylacetamide?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(2-hydroxycyclopentyl)methyl]-N-methylacetamide (CID 109400038) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(2-hydroxycyclopentyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(2-hydroxycyclopentyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(2-hydroxycyclopentyl)methyl]-N-methylacetamide is Cc1nn(CC(=O)N(C)CC2CCCC2O)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(2-hydroxycyclopentyl)methyl]-N-methylacetamide?
The InChIKey is HVVMHUGTMZHGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O4/c1-9-14(18(21)22)10(2)17(15-9)8-13(20)16(3)7-11-5-4-6-12(11)19/h11-12,19H,4-8H2,1-3H3.
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(2-hydroxycyclopentyl)methyl]-N-methylacetamide?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(2-hydroxycyclopentyl)methyl]-N-methylacetamide has a molecular weight of 310.35 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(2-hydroxycyclopentyl)methyl]-N-methylacetamide is sourced from PubChem (CID 109400038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).