3-amino-1-[(3S,4R)-4-cyanooxan-3-yl]pyrazole-4-carboxylic acid

C10H12N4O3 — CID 155254944

IUPAC3-amino-1-[(3S,4R)-4-cyanooxan-3-yl]pyrazole-4-carboxylic acid
SMILESN#C[C@@H]1CCOC[C@H]1n1cc(C(=O)O)c(N)n1
InChIInChI=1S/C10H12N4O3/c11-3-6-1-2-17-5-8(6)14-4-7(10(15)16)9(12)13-14/h4,6,8H,1-2,5H2,(H2,12,13)(H,15,16)/t6-,8+/m0/s1
InChIKeyQYSOTHSOAVEZAX-POYBYMJQSA-N
MW236.23 g/mol
LogP0.26
Rot. Bonds2

About 3-amino-1-[(3S,4R)-4-cyanooxan-3-yl]pyrazole-4-carboxylic acid

3-amino-1-[(3S,4R)-4-cyanooxan-3-yl]pyrazole-4-carboxylic acid (PubChem CID 155254944) has the molecular formula C10H12N4O3 and a molecular weight of 236.23 g/mol. Its IUPAC name is 3-amino-1-[(3S,4R)-4-cyanooxan-3-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-[(3S,4R)-4-cyanooxan-3-yl]pyrazole-4-carboxylic acid
PubChem CID155254944
Molecular FormulaC10H12N4O3
Molecular Weight236.23 g/mol
Exact Mass236.09
IUPAC Name3-amino-1-[(3S,4R)-4-cyanooxan-3-yl]pyrazole-4-carboxylic acid
SMILESN#C[C@@H]1CCOC[C@H]1n1cc(C(=O)O)c(N)n1
InChIInChI=1S/C10H12N4O3/c11-3-6-1-2-17-5-8(6)14-4-7(10(15)16)9(12)13-14/h4,6,8H,1-2,5H2,(H2,12,13)(H,15,16)/t6-,8+/m0/s1
InChIKeyQYSOTHSOAVEZAX-POYBYMJQSA-N
XLogP0.26
TPSA114.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-Amino-1-(3-cyanotetrahydro-2h-pyran-4-yl)-1h-pyrazole-4-carboxamide
CID 89464513
3-amino-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 89470821
3-Amino-1-(4-cyanooxan-3-yl)pyrazole-4-carboxamide
CID 123369649
3-amino-1-[(3R,4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide
CID 123626639
3-Amino-1-(oxan-3-yl)pyrazole-4-carboxamide
CID 129199436
3-amino-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide
CID 142375185
ethyl 3-amino-1-[(3R,4S)-4-methyloxan-3-yl]pyrazole-4-carboxylate
CID 147653699
ethyl 3-amino-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxylate
CID 149370303
Ethyl 3-amino-1-(4-cyanooxan-3-yl)pyrazole-4-carboxylate
CID 149370304
ethyl 3-amino-1-[(3S,4R)-4-cyanooxan-3-yl]pyrazole-4-carboxylate
CID 152531727
ethyl 3-amino-1-[(3R)-oxan-3-yl]pyrazole-4-carboxylate
CID 153607157
ethane;ethyl 3-amino-1-[(3R)-oxan-3-yl]pyrazole-4-carboxylate;formonitrile
CID 153607164

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(3S,4R)-4-cyanooxan-3-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 3-amino-1-[(3S,4R)-4-cyanooxan-3-yl]pyrazole-4-carboxylic acid (CID 155254944) is 3-amino-1-[(3S,4R)-4-cyanooxan-3-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-amino-1-[(3S,4R)-4-cyanooxan-3-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 3-amino-1-[(3S,4R)-4-cyanooxan-3-yl]pyrazole-4-carboxylic acid is N#C[C@@H]1CCOC[C@H]1n1cc(C(=O)O)c(N)n1.
What is the InChIKey of 3-amino-1-[(3S,4R)-4-cyanooxan-3-yl]pyrazole-4-carboxylic acid?
The InChIKey is QYSOTHSOAVEZAX-POYBYMJQSA-N. The full InChI is InChI=1S/C10H12N4O3/c11-3-6-1-2-17-5-8(6)14-4-7(10(15)16)9(12)13-14/h4,6,8H,1-2,5H2,(H2,12,13)(H,15,16)/t6-,8+/m0/s1.
What are the key properties of 3-amino-1-[(3S,4R)-4-cyanooxan-3-yl]pyrazole-4-carboxylic acid?
3-amino-1-[(3S,4R)-4-cyanooxan-3-yl]pyrazole-4-carboxylic acid has a molecular weight of 236.23 g/mol, XLogP of 0.26, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[(3S,4R)-4-cyanooxan-3-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 155254944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).