4-chloro-N-[2-(diethylamino)ethyl]-5-nitro-1H-pyrazole-3-carboxamide

C10H16ClN5O3 — CID 135803768

IUPAC4-chloro-N-[2-(diethylamino)ethyl]-5-nitro-1H-pyrazole-3-carboxamide
SMILESCCN(CC)CCNC(=O)c1n[nH]c([N+](=O)[O-])c1Cl
InChIInChI=1S/C10H16ClN5O3/c1-3-15(4-2)6-5-12-10(17)8-7(11)9(14-13-8)16(18)19/h3-6H2,1-2H3,(H,12,17)(H,13,14)
InChIKeyDDANHLPFSLRHML-UHFFFAOYSA-N
MW289.72 g/mol
LogP1.04
Rot. Bonds7

About 4-chloro-N-[2-(diethylamino)ethyl]-5-nitro-1H-pyrazole-3-carboxamide

4-chloro-N-[2-(diethylamino)ethyl]-5-nitro-1H-pyrazole-3-carboxamide (PubChem CID 135803768) has the molecular formula C10H16ClN5O3 and a molecular weight of 289.72 g/mol. Its IUPAC name is 4-chloro-N-[2-(diethylamino)ethyl]-5-nitro-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[2-(diethylamino)ethyl]-5-nitro-1H-pyrazole-3-carboxamide
PubChem CID135803768
Molecular FormulaC10H16ClN5O3
Molecular Weight289.72 g/mol
Exact Mass289.09
IUPAC Name4-chloro-N-[2-(diethylamino)ethyl]-5-nitro-1H-pyrazole-3-carboxamide
SMILESCCN(CC)CCNC(=O)c1n[nH]c([N+](=O)[O-])c1Cl
InChIInChI=1S/C10H16ClN5O3/c1-3-15(4-2)6-5-12-10(17)8-7(11)9(14-13-8)16(18)19/h3-6H2,1-2H3,(H,12,17)(H,13,14)
InChIKeyDDANHLPFSLRHML-UHFFFAOYSA-N
XLogP1.04
TPSA104.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-chloro-5-nitro-1H-pyrazole-3-carbohydrazide
CID 135645599
4-chloro-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803657
4-chloro-N-[(1-ethylpyrazol-3-yl)methyl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803693
4-chloro-N-cyclopentyl-5-nitro-1H-pyrazole-3-carboxamide
CID 135567957
4-chloro-5-nitro-N-(pyridin-1-ium-4-ylmethyl)-1H-pyrazole-3-carboxamide
CID 135505052
4-chloro-N-[(4-fluorophenyl)methyl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803520
N-[2-(diethylamino)ethyl]-2-nitrobenzamide
CID 15943
4-chloro-N-(1-methylpyrazol-3-yl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135803711
4-chloro-N-[2-(diethylamino)ethyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268103
4-chloro-N-[3-(diethylamino)propyl]-3,5-dinitrobenzamide
CID 4634092
4-bromo-N-(2-methoxyethyl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135803423
4-bromo-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803366

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(diethylamino)ethyl]-5-nitro-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-chloro-N-[2-(diethylamino)ethyl]-5-nitro-1H-pyrazole-3-carboxamide (CID 135803768) is 4-chloro-N-[2-(diethylamino)ethyl]-5-nitro-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-N-[2-(diethylamino)ethyl]-5-nitro-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-N-[2-(diethylamino)ethyl]-5-nitro-1H-pyrazole-3-carboxamide is CCN(CC)CCNC(=O)c1n[nH]c([N+](=O)[O-])c1Cl.
What is the InChIKey of 4-chloro-N-[2-(diethylamino)ethyl]-5-nitro-1H-pyrazole-3-carboxamide?
The InChIKey is DDANHLPFSLRHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN5O3/c1-3-15(4-2)6-5-12-10(17)8-7(11)9(14-13-8)16(18)19/h3-6H2,1-2H3,(H,12,17)(H,13,14).
What are the key properties of 4-chloro-N-[2-(diethylamino)ethyl]-5-nitro-1H-pyrazole-3-carboxamide?
4-chloro-N-[2-(diethylamino)ethyl]-5-nitro-1H-pyrazole-3-carboxamide has a molecular weight of 289.72 g/mol, XLogP of 1.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(diethylamino)ethyl]-5-nitro-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 135803768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).