(3-amino-4-chloro-1H-pyrazol-5-yl)-[3-(3-methoxypropyl)piperidin-1-yl]methanone

C13H21ClN4O2 — CID 91781477

IUPAC(3-amino-4-chloro-1H-pyrazol-5-yl)-[3-(3-methoxypropyl)piperidin-1-yl]methanone
SMILESCOCCCC1CCCN(C(=O)c2[nH]nc(N)c2Cl)C1
InChIInChI=1S/C13H21ClN4O2/c1-20-7-3-5-9-4-2-6-18(8-9)13(19)11-10(14)12(15)17-16-11/h9H,2-8H2,1H3,(H3,15,16,17)
InChIKeyKGCXTAUXYLSDLG-UHFFFAOYSA-N
MW300.79 g/mol
LogP1.92
Rot. Bonds5

About (3-amino-4-chloro-1H-pyrazol-5-yl)-[3-(3-methoxypropyl)piperidin-1-yl]methanone

(3-amino-4-chloro-1H-pyrazol-5-yl)-[3-(3-methoxypropyl)piperidin-1-yl]methanone (PubChem CID 91781477) has the molecular formula C13H21ClN4O2 and a molecular weight of 300.79 g/mol. Its IUPAC name is (3-amino-4-chloro-1H-pyrazol-5-yl)-[3-(3-methoxypropyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-amino-4-chloro-1H-pyrazol-5-yl)-[3-(3-methoxypropyl)piperidin-1-yl]methanone
PubChem CID91781477
Molecular FormulaC13H21ClN4O2
Molecular Weight300.79 g/mol
Exact Mass300.14
IUPAC Name(3-amino-4-chloro-1H-pyrazol-5-yl)-[3-(3-methoxypropyl)piperidin-1-yl]methanone
SMILESCOCCCC1CCCN(C(=O)c2[nH]nc(N)c2Cl)C1
InChIInChI=1S/C13H21ClN4O2/c1-20-7-3-5-9-4-2-6-18(8-9)13(19)11-10(14)12(15)17-16-11/h9H,2-8H2,1H3,(H3,15,16,17)
InChIKeyKGCXTAUXYLSDLG-UHFFFAOYSA-N
XLogP1.92
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-amino-4-chloro-1H-pyrazol-5-yl)-[3-(3-methoxypropyl)piperidin-1-yl]methanone?
The IUPAC name of (3-amino-4-chloro-1H-pyrazol-5-yl)-[3-(3-methoxypropyl)piperidin-1-yl]methanone (CID 91781477) is (3-amino-4-chloro-1H-pyrazol-5-yl)-[3-(3-methoxypropyl)piperidin-1-yl]methanone.
What is the SMILES notation for (3-amino-4-chloro-1H-pyrazol-5-yl)-[3-(3-methoxypropyl)piperidin-1-yl]methanone?
The canonical SMILES for (3-amino-4-chloro-1H-pyrazol-5-yl)-[3-(3-methoxypropyl)piperidin-1-yl]methanone is COCCCC1CCCN(C(=O)c2[nH]nc(N)c2Cl)C1.
What is the InChIKey of (3-amino-4-chloro-1H-pyrazol-5-yl)-[3-(3-methoxypropyl)piperidin-1-yl]methanone?
The InChIKey is KGCXTAUXYLSDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN4O2/c1-20-7-3-5-9-4-2-6-18(8-9)13(19)11-10(14)12(15)17-16-11/h9H,2-8H2,1H3,(H3,15,16,17).
What are the key properties of (3-amino-4-chloro-1H-pyrazol-5-yl)-[3-(3-methoxypropyl)piperidin-1-yl]methanone?
(3-amino-4-chloro-1H-pyrazol-5-yl)-[3-(3-methoxypropyl)piperidin-1-yl]methanone has a molecular weight of 300.79 g/mol, XLogP of 1.92, 5 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)-[3-(3-methoxypropyl)piperidin-1-yl]methanone is sourced from PubChem (CID 91781477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).