[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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Related Compounds

CID 138974070
CID 138974070
CID 86658409
CID 86658409
CID 86658410
CID 86658410
CID 86658412
CID 86658412
CID 86658415
CID 86658415
CID 86658425
CID 86658425
CID 86679968
CID 86679968
CID 86679986
CID 86679986
CID 86679991
CID 86679991
CID 86680002
CID 86680002
CID 86680065
CID 86680065
CID 86680072
CID 86680072

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).