(4Z)-4-[(2-ethyl-5-methylpyrazol-3-yl)methylidene]azepane

C13H21N3 — CID 103983725

IUPAC(4Z)-4-[(2-ethyl-5-methylpyrazol-3-yl)methylidene]azepane
SMILESCCn1nc(C)cc1/C=C1/CCCNCC1
InChIInChI=1S/C13H21N3/c1-3-16-13(9-11(2)15-16)10-12-5-4-7-14-8-6-12/h9-10,14H,3-8H2,1-2H3/b12-10-
InChIKeyKDPMLSYSHRODPN-BENRWUELSA-N
MW219.33 g/mol
LogP2.37
Rot. Bonds2

About (4Z)-4-[(2-ethyl-5-methylpyrazol-3-yl)methylidene]azepane

(4Z)-4-[(2-ethyl-5-methylpyrazol-3-yl)methylidene]azepane (PubChem CID 103983725) has the molecular formula C13H21N3 and a molecular weight of 219.33 g/mol. Its IUPAC name is (4Z)-4-[(2-ethyl-5-methylpyrazol-3-yl)methylidene]azepane.

Molecular Properties

Compound Name(4Z)-4-[(2-ethyl-5-methylpyrazol-3-yl)methylidene]azepane
PubChem CID103983725
Molecular FormulaC13H21N3
Molecular Weight219.33 g/mol
Exact Mass219.17
IUPAC Name(4Z)-4-[(2-ethyl-5-methylpyrazol-3-yl)methylidene]azepane
SMILESCCn1nc(C)cc1/C=C1/CCCNCC1
InChIInChI=1S/C13H21N3/c1-3-16-13(9-11(2)15-16)10-12-5-4-7-14-8-6-12/h9-10,14H,3-8H2,1-2H3/b12-10-
InChIKeyKDPMLSYSHRODPN-BENRWUELSA-N
XLogP2.37
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-ethyl-3-methyl-5-(pyrrolidin-3-ylidenemethyl)pyrazole
CID 79879494
3-[(2-ethyl-5-methylpyrazol-3-yl)methylidene]cyclohexan-1-amine
CID 79879094
4-[(3-ethyl-1-methylpyrazol-5-yl)methylidene]piperidine
CID 79879238
4-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylidene]piperidine
CID 79880289
1-[(2-ethyl-5-methylpyrazol-3-yl)methyl]piperazine
CID 25248518
4-[(2-ethyl-1,2,4-triazol-3-yl)methylidene]piperidine
CID 79880615
3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylidene]piperidine
CID 79880296
(4Z)-4-[(5-ethylthiophen-2-yl)methylidene]azepane
CID 103983615
N-(azepan-4-yl)-2-ethyl-N,5-dimethylpyrazole-3-carboxamide
CID 104974422
1-ethyl-3,5-dimethylpyrazole
CID 565993
1-ethyl-3-methyl-5-[(2S)-pyrrolidin-2-yl]pyrazole
CID 42576240
1-(2-cyclobutylideneethyl)-3,5-dimethylpyrazole
CID 130964709

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(2-ethyl-5-methylpyrazol-3-yl)methylidene]azepane?
The IUPAC name of (4Z)-4-[(2-ethyl-5-methylpyrazol-3-yl)methylidene]azepane (CID 103983725) is (4Z)-4-[(2-ethyl-5-methylpyrazol-3-yl)methylidene]azepane.
What is the SMILES notation for (4Z)-4-[(2-ethyl-5-methylpyrazol-3-yl)methylidene]azepane?
The canonical SMILES for (4Z)-4-[(2-ethyl-5-methylpyrazol-3-yl)methylidene]azepane is CCn1nc(C)cc1/C=C1/CCCNCC1.
What is the InChIKey of (4Z)-4-[(2-ethyl-5-methylpyrazol-3-yl)methylidene]azepane?
The InChIKey is KDPMLSYSHRODPN-BENRWUELSA-N. The full InChI is InChI=1S/C13H21N3/c1-3-16-13(9-11(2)15-16)10-12-5-4-7-14-8-6-12/h9-10,14H,3-8H2,1-2H3/b12-10-.
What are the key properties of (4Z)-4-[(2-ethyl-5-methylpyrazol-3-yl)methylidene]azepane?
(4Z)-4-[(2-ethyl-5-methylpyrazol-3-yl)methylidene]azepane has a molecular weight of 219.33 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(2-ethyl-5-methylpyrazol-3-yl)methylidene]azepane is sourced from PubChem (CID 103983725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).