pentyl 3-amino-1H-pyrazole-5-carboxylate

C9H15N3O2 — CID 64526053

IUPACpentyl 3-amino-1H-pyrazole-5-carboxylate
SMILESCCCCCOC(=O)c1cc(N)n[nH]1
InChIInChI=1S/C9H15N3O2/c1-2-3-4-5-14-9(13)7-6-8(10)12-11-7/h6H,2-5H2,1H3,(H3,10,11,12)
InChIKeyPTNSIDRSHVSRSK-UHFFFAOYSA-N
MW197.24 g/mol
LogP1.34
Rot. Bonds5

About pentyl 3-amino-1H-pyrazole-5-carboxylate

pentyl 3-amino-1H-pyrazole-5-carboxylate (PubChem CID 64526053) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is pentyl 3-amino-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namepentyl 3-amino-1H-pyrazole-5-carboxylate
PubChem CID64526053
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Namepentyl 3-amino-1H-pyrazole-5-carboxylate
SMILESCCCCCOC(=O)c1cc(N)n[nH]1
InChIInChI=1S/C9H15N3O2/c1-2-3-4-5-14-9(13)7-6-8(10)12-11-7/h6H,2-5H2,1H3,(H3,10,11,12)
InChIKeyPTNSIDRSHVSRSK-UHFFFAOYSA-N
XLogP1.34
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 51.34
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 pentyl 3-amino-1H-pyrazole-5-carboxylate?
The IUPAC name of pentyl 3-amino-1H-pyrazole-5-carboxylate (CID 64526053) is pentyl 3-amino-1H-pyrazole-5-carboxylate.
What is the SMILES notation for pentyl 3-amino-1H-pyrazole-5-carboxylate?
The canonical SMILES for pentyl 3-amino-1H-pyrazole-5-carboxylate is CCCCCOC(=O)c1cc(N)n[nH]1.
What is the InChIKey of pentyl 3-amino-1H-pyrazole-5-carboxylate?
The InChIKey is PTNSIDRSHVSRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-2-3-4-5-14-9(13)7-6-8(10)12-11-7/h6H,2-5H2,1H3,(H3,10,11,12).
What are the key properties of pentyl 3-amino-1H-pyrazole-5-carboxylate?
pentyl 3-amino-1H-pyrazole-5-carboxylate has a molecular weight of 197.24 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 3-amino-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 64526053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).