(3-amino-4-chloro-1H-pyrazol-5-yl)-(6-oxa-9-azaspiro[4.5]decan-9-yl)methanone

C12H17ClN4O2 — CID 90650459

IUPAC(3-amino-4-chloro-1H-pyrazol-5-yl)-(6-oxa-9-azaspiro[4.5]decan-9-yl)methanone
SMILESNc1n[nH]c(C(=O)N2CCOC3(CCCC3)C2)c1Cl
InChIInChI=1S/C12H17ClN4O2/c13-8-9(15-16-10(8)14)11(18)17-5-6-19-12(7-17)3-1-2-4-12/h1-7H2,(H3,14,15,16)
InChIKeyMYVANPFEKCDHSY-UHFFFAOYSA-N
MW284.75 g/mol
LogP1.43
Rot. Bonds1

About (3-amino-4-chloro-1H-pyrazol-5-yl)-(6-oxa-9-azaspiro[4.5]decan-9-yl)methanone

(3-amino-4-chloro-1H-pyrazol-5-yl)-(6-oxa-9-azaspiro[4.5]decan-9-yl)methanone (PubChem CID 90650459) has the molecular formula C12H17ClN4O2 and a molecular weight of 284.75 g/mol. Its IUPAC name is (3-amino-4-chloro-1H-pyrazol-5-yl)-(6-oxa-9-azaspiro[4.5]decan-9-yl)methanone.

Molecular Properties

Compound Name(3-amino-4-chloro-1H-pyrazol-5-yl)-(6-oxa-9-azaspiro[4.5]decan-9-yl)methanone
PubChem CID90650459
Molecular FormulaC12H17ClN4O2
Molecular Weight284.75 g/mol
Exact Mass284.10
IUPAC Name(3-amino-4-chloro-1H-pyrazol-5-yl)-(6-oxa-9-azaspiro[4.5]decan-9-yl)methanone
SMILESNc1n[nH]c(C(=O)N2CCOC3(CCCC3)C2)c1Cl
InChIInChI=1S/C12H17ClN4O2/c13-8-9(15-16-10(8)14)11(18)17-5-6-19-12(7-17)3-1-2-4-12/h1-7H2,(H3,14,15,16)
InChIKeyMYVANPFEKCDHSY-UHFFFAOYSA-N
XLogP1.43
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.75
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-amino-4-chloro-1H-pyrazol-5-yl)-(6-oxa-9-azaspiro[4.5]decan-9-yl)methanone?
The IUPAC name of (3-amino-4-chloro-1H-pyrazol-5-yl)-(6-oxa-9-azaspiro[4.5]decan-9-yl)methanone (CID 90650459) is (3-amino-4-chloro-1H-pyrazol-5-yl)-(6-oxa-9-azaspiro[4.5]decan-9-yl)methanone.
What is the SMILES notation for (3-amino-4-chloro-1H-pyrazol-5-yl)-(6-oxa-9-azaspiro[4.5]decan-9-yl)methanone?
The canonical SMILES for (3-amino-4-chloro-1H-pyrazol-5-yl)-(6-oxa-9-azaspiro[4.5]decan-9-yl)methanone is Nc1n[nH]c(C(=O)N2CCOC3(CCCC3)C2)c1Cl.
What is the InChIKey of (3-amino-4-chloro-1H-pyrazol-5-yl)-(6-oxa-9-azaspiro[4.5]decan-9-yl)methanone?
The InChIKey is MYVANPFEKCDHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O2/c13-8-9(15-16-10(8)14)11(18)17-5-6-19-12(7-17)3-1-2-4-12/h1-7H2,(H3,14,15,16).
What are the key properties of (3-amino-4-chloro-1H-pyrazol-5-yl)-(6-oxa-9-azaspiro[4.5]decan-9-yl)methanone?
(3-amino-4-chloro-1H-pyrazol-5-yl)-(6-oxa-9-azaspiro[4.5]decan-9-yl)methanone has a molecular weight of 284.75 g/mol, XLogP of 1.43, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-chloro-1H-pyrazol-5-yl)-(6-oxa-9-azaspiro[4.5]decan-9-yl)methanone is sourced from PubChem (CID 90650459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).