4-chloro-1-ethyl-N-(3-hydroxypropyl)pyrazole-3-carboxamide

C9H14ClN3O2 — CID 35522414

IUPAC4-chloro-1-ethyl-N-(3-hydroxypropyl)pyrazole-3-carboxamide
SMILESCCn1cc(Cl)c(C(=O)NCCCO)n1
InChIInChI=1S/C9H14ClN3O2/c1-2-13-6-7(10)8(12-13)9(15)11-4-3-5-14/h6,14H,2-5H2,1H3,(H,11,15)
InChIKeySMKIIEXFZZPGJP-UHFFFAOYSA-N
MW231.68 g/mol
LogP0.67
Rot. Bonds5

About 4-chloro-1-ethyl-N-(3-hydroxypropyl)pyrazole-3-carboxamide

4-chloro-1-ethyl-N-(3-hydroxypropyl)pyrazole-3-carboxamide (PubChem CID 35522414) has the molecular formula C9H14ClN3O2 and a molecular weight of 231.68 g/mol. Its IUPAC name is 4-chloro-1-ethyl-N-(3-hydroxypropyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-1-ethyl-N-(3-hydroxypropyl)pyrazole-3-carboxamide
PubChem CID35522414
Molecular FormulaC9H14ClN3O2
Molecular Weight231.68 g/mol
Exact Mass231.08
IUPAC Name4-chloro-1-ethyl-N-(3-hydroxypropyl)pyrazole-3-carboxamide
SMILESCCn1cc(Cl)c(C(=O)NCCCO)n1
InChIInChI=1S/C9H14ClN3O2/c1-2-13-6-7(10)8(12-13)9(15)11-4-3-5-14/h6,14H,2-5H2,1H3,(H,11,15)
InChIKeySMKIIEXFZZPGJP-UHFFFAOYSA-N
XLogP0.67
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.68
LogP ≤ 50.67
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 4-chloro-1-ethyl-N-(3-hydroxypropyl)pyrazole-3-carboxamide?
The IUPAC name of 4-chloro-1-ethyl-N-(3-hydroxypropyl)pyrazole-3-carboxamide (CID 35522414) is 4-chloro-1-ethyl-N-(3-hydroxypropyl)pyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-1-ethyl-N-(3-hydroxypropyl)pyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-1-ethyl-N-(3-hydroxypropyl)pyrazole-3-carboxamide is CCn1cc(Cl)c(C(=O)NCCCO)n1.
What is the InChIKey of 4-chloro-1-ethyl-N-(3-hydroxypropyl)pyrazole-3-carboxamide?
The InChIKey is SMKIIEXFZZPGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O2/c1-2-13-6-7(10)8(12-13)9(15)11-4-3-5-14/h6,14H,2-5H2,1H3,(H,11,15).
What are the key properties of 4-chloro-1-ethyl-N-(3-hydroxypropyl)pyrazole-3-carboxamide?
4-chloro-1-ethyl-N-(3-hydroxypropyl)pyrazole-3-carboxamide has a molecular weight of 231.68 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-ethyl-N-(3-hydroxypropyl)pyrazole-3-carboxamide is sourced from PubChem (CID 35522414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).