N-[1-(diethylamino)propan-2-yl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide

C13H23N5O3 — CID 17020830

IUPACN-[1-(diethylamino)propan-2-yl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide
SMILESCCN(CC)CC(C)NC(=O)c1nn(C)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H23N5O3/c1-6-17(7-2)8-9(3)14-13(19)11-12(18(20)21)10(4)16(5)15-11/h9H,6-8H2,1-5H3,(H,14,19)
InChIKeyYSWHVJXIDFDNAD-UHFFFAOYSA-N
MW297.36 g/mol
LogP1.10
Rot. Bonds7

About N-[1-(diethylamino)propan-2-yl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide

N-[1-(diethylamino)propan-2-yl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide (PubChem CID 17020830) has the molecular formula C13H23N5O3 and a molecular weight of 297.36 g/mol. Its IUPAC name is N-[1-(diethylamino)propan-2-yl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(diethylamino)propan-2-yl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide
PubChem CID17020830
Molecular FormulaC13H23N5O3
Molecular Weight297.36 g/mol
Exact Mass297.18
IUPAC NameN-[1-(diethylamino)propan-2-yl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide
SMILESCCN(CC)CC(C)NC(=O)c1nn(C)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H23N5O3/c1-6-17(7-2)8-9(3)14-13(19)11-12(18(20)21)10(4)16(5)15-11/h9H,6-8H2,1-5H3,(H,14,19)
InChIKeyYSWHVJXIDFDNAD-UHFFFAOYSA-N
XLogP1.10
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.10
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 N-[1-(diethylamino)propan-2-yl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-[1-(diethylamino)propan-2-yl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide (CID 17020830) is N-[1-(diethylamino)propan-2-yl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-[1-(diethylamino)propan-2-yl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-[1-(diethylamino)propan-2-yl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide is CCN(CC)CC(C)NC(=O)c1nn(C)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-[1-(diethylamino)propan-2-yl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide?
The InChIKey is YSWHVJXIDFDNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O3/c1-6-17(7-2)8-9(3)14-13(19)11-12(18(20)21)10(4)16(5)15-11/h9H,6-8H2,1-5H3,(H,14,19).
What are the key properties of N-[1-(diethylamino)propan-2-yl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide?
N-[1-(diethylamino)propan-2-yl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide has a molecular weight of 297.36 g/mol, XLogP of 1.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(diethylamino)propan-2-yl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 17020830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).