8-(4-chloro-1H-pyrazole-5-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid

C18H25ClN4O5 — CID 172912595

IUPAC8-(4-chloro-1H-pyrazole-5-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
SMILESO=C(c1[nH]ncc1Cl)N1CCC2(CC1)CC(CN1CCCC1)OC2=O.O=CO
InChIInChI=1S/C17H23ClN4O3.CH2O2/c18-13-10-19-20-14(13)15(23)22-7-3-17(4-8-22)9-12(25-16(17)24)11-21-5-1-2-6-21;2-1-3/h10,12H,1-9,11H2,(H,19,20);1H,(H,2,3)
InChIKeyMLLSERNFEVEKKH-UHFFFAOYSA-N
MW412.87 g/mol
LogP1.40
Rot. Bonds3

About 8-(4-chloro-1H-pyrazole-5-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid

8-(4-chloro-1H-pyrazole-5-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid (PubChem CID 172912595) has the molecular formula C18H25ClN4O5 and a molecular weight of 412.87 g/mol. Its IUPAC name is 8-(4-chloro-1H-pyrazole-5-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid.

Molecular Properties

Compound Name8-(4-chloro-1H-pyrazole-5-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
PubChem CID172912595
Molecular FormulaC18H25ClN4O5
Molecular Weight412.87 g/mol
Exact Mass412.15
IUPAC Name8-(4-chloro-1H-pyrazole-5-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
SMILESO=C(c1[nH]ncc1Cl)N1CCC2(CC1)CC(CN1CCCC1)OC2=O.O=CO
InChIInChI=1S/C17H23ClN4O3.CH2O2/c18-13-10-19-20-14(13)15(23)22-7-3-17(4-8-22)9-12(25-16(17)24)11-21-5-1-2-6-21;2-1-3/h10,12H,1-9,11H2,(H,19,20);1H,(H,2,3)
InChIKeyMLLSERNFEVEKKH-UHFFFAOYSA-N
XLogP1.40
TPSA115.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.87
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(4-chloro-1H-pyrazole-5-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid?
The IUPAC name of 8-(4-chloro-1H-pyrazole-5-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid (CID 172912595) is 8-(4-chloro-1H-pyrazole-5-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid.
What is the SMILES notation for 8-(4-chloro-1H-pyrazole-5-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid?
The canonical SMILES for 8-(4-chloro-1H-pyrazole-5-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid is O=C(c1[nH]ncc1Cl)N1CCC2(CC1)CC(CN1CCCC1)OC2=O.O=CO.
What is the InChIKey of 8-(4-chloro-1H-pyrazole-5-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid?
The InChIKey is MLLSERNFEVEKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4O3.CH2O2/c18-13-10-19-20-14(13)15(23)22-7-3-17(4-8-22)9-12(25-16(17)24)11-21-5-1-2-6-21;2-1-3/h10,12H,1-9,11H2,(H,19,20);1H,(H,2,3).
What are the key properties of 8-(4-chloro-1H-pyrazole-5-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid?
8-(4-chloro-1H-pyrazole-5-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid has a molecular weight of 412.87 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chloro-1H-pyrazole-5-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid is sourced from PubChem (CID 172912595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).