1-(cyclopropylmethyl)-5-ethyl-4-nitropyrazole

C9H13N3O2 — CID 139947434

IUPAC1-(cyclopropylmethyl)-5-ethyl-4-nitropyrazole
SMILESCCc1c([N+](=O)[O-])cnn1CC1CC1
InChIInChI=1S/C9H13N3O2/c1-2-8-9(12(13)14)5-10-11(8)6-7-3-4-7/h5,7H,2-4,6H2,1H3
InChIKeyNDTORBQZJNTSNB-UHFFFAOYSA-N
MW195.22 g/mol
LogP1.76
Rot. Bonds4

About 1-(cyclopropylmethyl)-5-ethyl-4-nitropyrazole

1-(cyclopropylmethyl)-5-ethyl-4-nitropyrazole (PubChem CID 139947434) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-5-ethyl-4-nitropyrazole.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-5-ethyl-4-nitropyrazole
PubChem CID139947434
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name1-(cyclopropylmethyl)-5-ethyl-4-nitropyrazole
SMILESCCc1c([N+](=O)[O-])cnn1CC1CC1
InChIInChI=1S/C9H13N3O2/c1-2-8-9(12(13)14)5-10-11(8)6-7-3-4-7/h5,7H,2-4,6H2,1H3
InChIKeyNDTORBQZJNTSNB-UHFFFAOYSA-N
XLogP1.76
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

ethyl 1-(cyclopropylmethyl)-4-nitropyrazole-5-carboxylate
CID 70097090
5-ethyl-1-methyl-4-nitropyrazole
CID 154882110
5-methyl-4-nitro-1-(oxan-4-ylmethyl)pyrazole
CID 153281740
5-ethyl-4-nitro-1-(oxan-2-yl)pyrazole
CID 126503350
5-methyl-4-nitro-1-(oxetan-3-ylmethyl)pyrazole
CID 118288854
1-(cyclohexylmethyl)-3-methyl-4-nitropyrazole;1-(cyclohexylmethyl)-5-methyl-4-nitropyrazole
CID 159686175
2-[(5-ethyl-4-nitropyrazol-1-yl)methyl]pyridine
CID 139912436
5-chloro-4-nitro-1-(oxetan-3-ylmethyl)pyrazole
CID 71743409
4-nitro-1-(oxan-3-ylmethyl)pyrazol-5-amine
CID 63741815
tert-butyl-[[1-[1-(cyclopropylmethyl)-4-nitropyrazol-5-yl]piperidin-4-yl]methyl]carbamic acid
CID 67436520
4-nitro-1-(4-propylcycloheptyl)pyrazol-5-amine
CID 65091195
2-(cyclopropylmethyl)-5-methylpyridazin-3-one
CID 131020040

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-5-ethyl-4-nitropyrazole?
The IUPAC name of 1-(cyclopropylmethyl)-5-ethyl-4-nitropyrazole (CID 139947434) is 1-(cyclopropylmethyl)-5-ethyl-4-nitropyrazole.
What is the SMILES notation for 1-(cyclopropylmethyl)-5-ethyl-4-nitropyrazole?
The canonical SMILES for 1-(cyclopropylmethyl)-5-ethyl-4-nitropyrazole is CCc1c([N+](=O)[O-])cnn1CC1CC1.
What is the InChIKey of 1-(cyclopropylmethyl)-5-ethyl-4-nitropyrazole?
The InChIKey is NDTORBQZJNTSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-2-8-9(12(13)14)5-10-11(8)6-7-3-4-7/h5,7H,2-4,6H2,1H3.
What are the key properties of 1-(cyclopropylmethyl)-5-ethyl-4-nitropyrazole?
1-(cyclopropylmethyl)-5-ethyl-4-nitropyrazole has a molecular weight of 195.22 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-5-ethyl-4-nitropyrazole is sourced from PubChem (CID 139947434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).