N-[5-ethyl-1-(2-morpholin-4-ylethyl)-4-nitropyrazol-3-yl]formamide

C12H19N5O4 — CID 174435883

IUPACN-[5-ethyl-1-(2-morpholin-4-ylethyl)-4-nitropyrazol-3-yl]formamide
SMILESCCc1c([N+](=O)[O-])c(NC=O)nn1CCN1CCOCC1
InChIInChI=1S/C12H19N5O4/c1-2-10-11(17(19)20)12(13-9-18)14-16(10)4-3-15-5-7-21-8-6-15/h9H,2-8H2,1H3,(H,13,14,18)
InChIKeyXKWFLXJWBBPZNA-UHFFFAOYSA-N
MW297.31 g/mol
LogP0.25
Rot. Bonds7

About N-[5-ethyl-1-(2-morpholin-4-ylethyl)-4-nitropyrazol-3-yl]formamide

N-[5-ethyl-1-(2-morpholin-4-ylethyl)-4-nitropyrazol-3-yl]formamide (PubChem CID 174435883) has the molecular formula C12H19N5O4 and a molecular weight of 297.31 g/mol. Its IUPAC name is N-[5-ethyl-1-(2-morpholin-4-ylethyl)-4-nitropyrazol-3-yl]formamide.

Molecular Properties

Compound NameN-[5-ethyl-1-(2-morpholin-4-ylethyl)-4-nitropyrazol-3-yl]formamide
PubChem CID174435883
Molecular FormulaC12H19N5O4
Molecular Weight297.31 g/mol
Exact Mass297.14
IUPAC NameN-[5-ethyl-1-(2-morpholin-4-ylethyl)-4-nitropyrazol-3-yl]formamide
SMILESCCc1c([N+](=O)[O-])c(NC=O)nn1CCN1CCOCC1
InChIInChI=1S/C12H19N5O4/c1-2-10-11(17(19)20)12(13-9-18)14-16(10)4-3-15-5-7-21-8-6-15/h9H,2-8H2,1H3,(H,13,14,18)
InChIKeyXKWFLXJWBBPZNA-UHFFFAOYSA-N
XLogP0.25
TPSA102.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 N-[5-ethyl-1-(2-morpholin-4-ylethyl)-4-nitropyrazol-3-yl]formamide?
The IUPAC name of N-[5-ethyl-1-(2-morpholin-4-ylethyl)-4-nitropyrazol-3-yl]formamide (CID 174435883) is N-[5-ethyl-1-(2-morpholin-4-ylethyl)-4-nitropyrazol-3-yl]formamide.
What is the SMILES notation for N-[5-ethyl-1-(2-morpholin-4-ylethyl)-4-nitropyrazol-3-yl]formamide?
The canonical SMILES for N-[5-ethyl-1-(2-morpholin-4-ylethyl)-4-nitropyrazol-3-yl]formamide is CCc1c([N+](=O)[O-])c(NC=O)nn1CCN1CCOCC1.
What is the InChIKey of N-[5-ethyl-1-(2-morpholin-4-ylethyl)-4-nitropyrazol-3-yl]formamide?
The InChIKey is XKWFLXJWBBPZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O4/c1-2-10-11(17(19)20)12(13-9-18)14-16(10)4-3-15-5-7-21-8-6-15/h9H,2-8H2,1H3,(H,13,14,18).
What are the key properties of N-[5-ethyl-1-(2-morpholin-4-ylethyl)-4-nitropyrazol-3-yl]formamide?
N-[5-ethyl-1-(2-morpholin-4-ylethyl)-4-nitropyrazol-3-yl]formamide has a molecular weight of 297.31 g/mol, XLogP of 0.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-ethyl-1-(2-morpholin-4-ylethyl)-4-nitropyrazol-3-yl]formamide is sourced from PubChem (CID 174435883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).