(1-ethoxycycloheptyl)-(1-propylpyrazol-4-yl)methanone

C16H26N2O2 — CID 116750733

IUPAC(1-ethoxycycloheptyl)-(1-propylpyrazol-4-yl)methanone
SMILESCCCn1cc(C(=O)C2(OCC)CCCCCC2)cn1
InChIInChI=1S/C16H26N2O2/c1-3-11-18-13-14(12-17-18)15(19)16(20-4-2)9-7-5-6-8-10-16/h12-13H,3-11H2,1-2H3
InChIKeyNMKIMFIRDVFHFV-UHFFFAOYSA-N
MW278.40 g/mol
LogP3.61
Rot. Bonds6

About (1-ethoxycycloheptyl)-(1-propylpyrazol-4-yl)methanone

(1-ethoxycycloheptyl)-(1-propylpyrazol-4-yl)methanone (PubChem CID 116750733) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is (1-ethoxycycloheptyl)-(1-propylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name(1-ethoxycycloheptyl)-(1-propylpyrazol-4-yl)methanone
PubChem CID116750733
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name(1-ethoxycycloheptyl)-(1-propylpyrazol-4-yl)methanone
SMILESCCCn1cc(C(=O)C2(OCC)CCCCCC2)cn1
InChIInChI=1S/C16H26N2O2/c1-3-11-18-13-14(12-17-18)15(19)16(20-4-2)9-7-5-6-8-10-16/h12-13H,3-11H2,1-2H3
InChIKeyNMKIMFIRDVFHFV-UHFFFAOYSA-N
XLogP3.61
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-ethoxycycloheptyl)-(1-propylpyrazol-4-yl)methanone?
The IUPAC name of (1-ethoxycycloheptyl)-(1-propylpyrazol-4-yl)methanone (CID 116750733) is (1-ethoxycycloheptyl)-(1-propylpyrazol-4-yl)methanone.
What is the SMILES notation for (1-ethoxycycloheptyl)-(1-propylpyrazol-4-yl)methanone?
The canonical SMILES for (1-ethoxycycloheptyl)-(1-propylpyrazol-4-yl)methanone is CCCn1cc(C(=O)C2(OCC)CCCCCC2)cn1.
What is the InChIKey of (1-ethoxycycloheptyl)-(1-propylpyrazol-4-yl)methanone?
The InChIKey is NMKIMFIRDVFHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-3-11-18-13-14(12-17-18)15(19)16(20-4-2)9-7-5-6-8-10-16/h12-13H,3-11H2,1-2H3.
What are the key properties of (1-ethoxycycloheptyl)-(1-propylpyrazol-4-yl)methanone?
(1-ethoxycycloheptyl)-(1-propylpyrazol-4-yl)methanone has a molecular weight of 278.40 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxycycloheptyl)-(1-propylpyrazol-4-yl)methanone is sourced from PubChem (CID 116750733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).