(1S,5R)-3-[1-(difluoromethyl)pyrazole-3-carbonyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid

C12H11F2N3O5 — CID 135095611

IUPAC(1S,5R)-3-[1-(difluoromethyl)pyrazole-3-carbonyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
SMILESO=C(c1ccn(C(F)F)n1)N1C[C@@]2(C(=O)O)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C12H11F2N3O5/c13-10(14)17-2-1-6(15-17)7(18)16-4-11(8(19)20)3-12(11,5-16)9(21)22/h1-2,10H,3-5H2,(H,19,20)(H,21,22)/t11-,12+
InChIKeySFQAXNZZSMCIBX-TXEJJXNPSA-N
MW315.23 g/mol
LogP0.28
Rot. Bonds4

About (1S,5R)-3-[1-(difluoromethyl)pyrazole-3-carbonyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid

(1S,5R)-3-[1-(difluoromethyl)pyrazole-3-carbonyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid (PubChem CID 135095611) has the molecular formula C12H11F2N3O5 and a molecular weight of 315.23 g/mol. Its IUPAC name is (1S,5R)-3-[1-(difluoromethyl)pyrazole-3-carbonyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid.

Molecular Properties

Compound Name(1S,5R)-3-[1-(difluoromethyl)pyrazole-3-carbonyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
PubChem CID135095611
Molecular FormulaC12H11F2N3O5
Molecular Weight315.23 g/mol
Exact Mass315.07
IUPAC Name(1S,5R)-3-[1-(difluoromethyl)pyrazole-3-carbonyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
SMILESO=C(c1ccn(C(F)F)n1)N1C[C@@]2(C(=O)O)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C12H11F2N3O5/c13-10(14)17-2-1-6(15-17)7(18)16-4-11(8(19)20)3-12(11,5-16)9(21)22/h1-2,10H,3-5H2,(H,19,20)(H,21,22)/t11-,12+
InChIKeySFQAXNZZSMCIBX-TXEJJXNPSA-N
XLogP0.28
TPSA112.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.23
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[1-(difluoromethyl)pyrazole-3-carbonyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid?
The IUPAC name of (1S,5R)-3-[1-(difluoromethyl)pyrazole-3-carbonyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid (CID 135095611) is (1S,5R)-3-[1-(difluoromethyl)pyrazole-3-carbonyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid.
What is the SMILES notation for (1S,5R)-3-[1-(difluoromethyl)pyrazole-3-carbonyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid?
The canonical SMILES for (1S,5R)-3-[1-(difluoromethyl)pyrazole-3-carbonyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid is O=C(c1ccn(C(F)F)n1)N1C[C@@]2(C(=O)O)C[C@@]2(C(=O)O)C1.
What is the InChIKey of (1S,5R)-3-[1-(difluoromethyl)pyrazole-3-carbonyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid?
The InChIKey is SFQAXNZZSMCIBX-TXEJJXNPSA-N. The full InChI is InChI=1S/C12H11F2N3O5/c13-10(14)17-2-1-6(15-17)7(18)16-4-11(8(19)20)3-12(11,5-16)9(21)22/h1-2,10H,3-5H2,(H,19,20)(H,21,22)/t11-,12+.
What are the key properties of (1S,5R)-3-[1-(difluoromethyl)pyrazole-3-carbonyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid?
(1S,5R)-3-[1-(difluoromethyl)pyrazole-3-carbonyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid has a molecular weight of 315.23 g/mol, XLogP of 0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[1-(difluoromethyl)pyrazole-3-carbonyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid is sourced from PubChem (CID 135095611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).