3-(difluoromethyl)-4-nitro-1-[4-(pent-4-ynoxymethyl)cyclohexyl]pyrazole

C16H21F2N3O3 — CID 146598809

IUPAC3-(difluoromethyl)-4-nitro-1-[4-(pent-4-ynoxymethyl)cyclohexyl]pyrazole
SMILESC#CCCCOCC1CCC(n2cc([N+](=O)[O-])c(C(F)F)n2)CC1
InChIInChI=1S/C16H21F2N3O3/c1-2-3-4-9-24-11-12-5-7-13(8-6-12)20-10-14(21(22)23)15(19-20)16(17)18/h1,10,12-13,16H,3-9,11H2
InChIKeyMGAQVJGRVCHFQY-UHFFFAOYSA-N
MW341.36 g/mol
LogP3.89
Rot. Bonds8

About 3-(difluoromethyl)-4-nitro-1-[4-(pent-4-ynoxymethyl)cyclohexyl]pyrazole

3-(difluoromethyl)-4-nitro-1-[4-(pent-4-ynoxymethyl)cyclohexyl]pyrazole (PubChem CID 146598809) has the molecular formula C16H21F2N3O3 and a molecular weight of 341.36 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-nitro-1-[4-(pent-4-ynoxymethyl)cyclohexyl]pyrazole.

Molecular Properties

Compound Name3-(difluoromethyl)-4-nitro-1-[4-(pent-4-ynoxymethyl)cyclohexyl]pyrazole
PubChem CID146598809
Molecular FormulaC16H21F2N3O3
Molecular Weight341.36 g/mol
Exact Mass341.16
IUPAC Name3-(difluoromethyl)-4-nitro-1-[4-(pent-4-ynoxymethyl)cyclohexyl]pyrazole
SMILESC#CCCCOCC1CCC(n2cc([N+](=O)[O-])c(C(F)F)n2)CC1
InChIInChI=1S/C16H21F2N3O3/c1-2-3-4-9-24-11-12-5-7-13(8-6-12)20-10-14(21(22)23)15(19-20)16(17)18/h1,10,12-13,16H,3-9,11H2
InChIKeyMGAQVJGRVCHFQY-UHFFFAOYSA-N
XLogP3.89
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-(3-Aminopropoxymethyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-amine
CID 146598354
4-[[4-[3-(Difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]butanal
CID 146598383
3-[[4-[3-(Difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]propan-1-ol
CID 146598411
[4-[3-(Difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methanol
CID 146598444
4-[[4-[3-(Difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]butan-1-ol
CID 146598508
2-[[4-[3-(Difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]ethanamine
CID 146598529
[4-[3-(Difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methyl methanesulfonate
CID 146598534
Ethyl 2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]acetate
CID 146598535
2-[4-[3-(Difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]ethanol
CID 146598686
2-[[4-[3-(Difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]ethanol
CID 146598689
Methyl trans-4-[3-(Difluoromethyl)-4-nitro-1-pyrazolyl]cyclohexanecarboxylate
CID 146598944
1-[4-[3-(3-Aminopropoxy)propoxymethyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-amine
CID 146599036

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-4-nitro-1-[4-(pent-4-ynoxymethyl)cyclohexyl]pyrazole?
The IUPAC name of 3-(difluoromethyl)-4-nitro-1-[4-(pent-4-ynoxymethyl)cyclohexyl]pyrazole (CID 146598809) is 3-(difluoromethyl)-4-nitro-1-[4-(pent-4-ynoxymethyl)cyclohexyl]pyrazole.
What is the SMILES notation for 3-(difluoromethyl)-4-nitro-1-[4-(pent-4-ynoxymethyl)cyclohexyl]pyrazole?
The canonical SMILES for 3-(difluoromethyl)-4-nitro-1-[4-(pent-4-ynoxymethyl)cyclohexyl]pyrazole is C#CCCCOCC1CCC(n2cc([N+](=O)[O-])c(C(F)F)n2)CC1.
What is the InChIKey of 3-(difluoromethyl)-4-nitro-1-[4-(pent-4-ynoxymethyl)cyclohexyl]pyrazole?
The InChIKey is MGAQVJGRVCHFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N3O3/c1-2-3-4-9-24-11-12-5-7-13(8-6-12)20-10-14(21(22)23)15(19-20)16(17)18/h1,10,12-13,16H,3-9,11H2.
What are the key properties of 3-(difluoromethyl)-4-nitro-1-[4-(pent-4-ynoxymethyl)cyclohexyl]pyrazole?
3-(difluoromethyl)-4-nitro-1-[4-(pent-4-ynoxymethyl)cyclohexyl]pyrazole has a molecular weight of 341.36 g/mol, XLogP of 3.89, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4-nitro-1-[4-(pent-4-ynoxymethyl)cyclohexyl]pyrazole is sourced from PubChem (CID 146598809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).