[1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-5-hydroxyazepan-4-yl]carbamic acid

C12H17F2N5O5 — CID 89456662

IUPAC[1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-5-hydroxyazepan-4-yl]carbamic acid
SMILESO=C(O)NC1CCN(c2c([N+](=O)[O-])cnn2CC(F)F)CCC1O
InChIInChI=1S/C12H17F2N5O5/c13-10(14)6-18-11(8(5-15-18)19(23)24)17-3-1-7(16-12(21)22)9(20)2-4-17/h5,7,9-10,16,20H,1-4,6H2,(H,21,22)
InChIKeyWSPXSGMZSRZLCZ-UHFFFAOYSA-N
MW349.29 g/mol
LogP0.65
Rot. Bonds5

About [1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-5-hydroxyazepan-4-yl]carbamic acid

[1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-5-hydroxyazepan-4-yl]carbamic acid (PubChem CID 89456662) has the molecular formula C12H17F2N5O5 and a molecular weight of 349.29 g/mol. Its IUPAC name is [1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-5-hydroxyazepan-4-yl]carbamic acid.

Molecular Properties

Compound Name[1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-5-hydroxyazepan-4-yl]carbamic acid
PubChem CID89456662
Molecular FormulaC12H17F2N5O5
Molecular Weight349.29 g/mol
Exact Mass349.12
IUPAC Name[1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-5-hydroxyazepan-4-yl]carbamic acid
SMILESO=C(O)NC1CCN(c2c([N+](=O)[O-])cnn2CC(F)F)CCC1O
InChIInChI=1S/C12H17F2N5O5/c13-10(14)6-18-11(8(5-15-18)19(23)24)17-3-1-7(16-12(21)22)9(20)2-4-17/h5,7,9-10,16,20H,1-4,6H2,(H,21,22)
InChIKeyWSPXSGMZSRZLCZ-UHFFFAOYSA-N
XLogP0.65
TPSA133.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.29
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 [1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-5-hydroxyazepan-4-yl]carbamic acid?
The IUPAC name of [1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-5-hydroxyazepan-4-yl]carbamic acid (CID 89456662) is [1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-5-hydroxyazepan-4-yl]carbamic acid.
What is the SMILES notation for [1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-5-hydroxyazepan-4-yl]carbamic acid?
The canonical SMILES for [1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-5-hydroxyazepan-4-yl]carbamic acid is O=C(O)NC1CCN(c2c([N+](=O)[O-])cnn2CC(F)F)CCC1O.
What is the InChIKey of [1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-5-hydroxyazepan-4-yl]carbamic acid?
The InChIKey is WSPXSGMZSRZLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N5O5/c13-10(14)6-18-11(8(5-15-18)19(23)24)17-3-1-7(16-12(21)22)9(20)2-4-17/h5,7,9-10,16,20H,1-4,6H2,(H,21,22).
What are the key properties of [1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-5-hydroxyazepan-4-yl]carbamic acid?
[1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-5-hydroxyazepan-4-yl]carbamic acid has a molecular weight of 349.29 g/mol, XLogP of 0.65, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-5-hydroxyazepan-4-yl]carbamic acid is sourced from PubChem (CID 89456662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).