4-(9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl)-1H-pyrazole-5-carboxylic acid

C14H21N3O3 — CID 74237431

IUPAC4-(9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1[nH]ncc1CN1CCCC2(CCOCC2)C1
InChIInChI=1S/C14H21N3O3/c18-13(19)12-11(8-15-16-12)9-17-5-1-2-14(10-17)3-6-20-7-4-14/h8H,1-7,9-10H2,(H,15,16)(H,18,19)
InChIKeyLRPAAUYZYZOPLO-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.50
Rot. Bonds3

About 4-(9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl)-1H-pyrazole-5-carboxylic acid

4-(9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 74237431) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-(9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl)-1H-pyrazole-5-carboxylic acid
PubChem CID74237431
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name4-(9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1[nH]ncc1CN1CCCC2(CCOCC2)C1
InChIInChI=1S/C14H21N3O3/c18-13(19)12-11(8-15-16-12)9-17-5-1-2-14(10-17)3-6-20-7-4-14/h8H,1-7,9-10H2,(H,15,16)(H,18,19)
InChIKeyLRPAAUYZYZOPLO-UHFFFAOYSA-N
XLogP1.50
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 4-(9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl)-1H-pyrazole-5-carboxylic acid (CID 74237431) is 4-(9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-(9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 4-(9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl)-1H-pyrazole-5-carboxylic acid is O=C(O)c1[nH]ncc1CN1CCCC2(CCOCC2)C1.
What is the InChIKey of 4-(9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is LRPAAUYZYZOPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c18-13(19)12-11(8-15-16-12)9-17-5-1-2-14(10-17)3-6-20-7-4-14/h8H,1-7,9-10H2,(H,15,16)(H,18,19).
What are the key properties of 4-(9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl)-1H-pyrazole-5-carboxylic acid?
4-(9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 74237431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).