4-chloro-6-ethyl-2-(1-methylpyrazol-4-yl)-1,5-dihydropyrrolo[2,3-b]azepine

C14H15ClN4 — CID 123255074

IUPAC4-chloro-6-ethyl-2-(1-methylpyrazol-4-yl)-1,5-dihydropyrrolo[2,3-b]azepine
SMILESCCC1=CN=c2[nH]c(-c3cnn(C)c3)cc2=C(Cl)C1
InChIInChI=1S/C14H15ClN4/c1-3-9-4-12(15)11-5-13(18-14(11)16-6-9)10-7-17-19(2)8-10/h5-8H,3-4H2,1-2H3,(H,16,18)
InChIKeyDDZVJIOEZKXKSN-UHFFFAOYSA-N
MW274.76 g/mol
LogP2.08
Rot. Bonds2

About 4-chloro-6-ethyl-2-(1-methylpyrazol-4-yl)-1,5-dihydropyrrolo[2,3-b]azepine

4-chloro-6-ethyl-2-(1-methylpyrazol-4-yl)-1,5-dihydropyrrolo[2,3-b]azepine (PubChem CID 123255074) has the molecular formula C14H15ClN4 and a molecular weight of 274.76 g/mol. Its IUPAC name is 4-chloro-6-ethyl-2-(1-methylpyrazol-4-yl)-1,5-dihydropyrrolo[2,3-b]azepine.

Molecular Properties

Compound Name4-chloro-6-ethyl-2-(1-methylpyrazol-4-yl)-1,5-dihydropyrrolo[2,3-b]azepine
PubChem CID123255074
Molecular FormulaC14H15ClN4
Molecular Weight274.76 g/mol
Exact Mass274.10
IUPAC Name4-chloro-6-ethyl-2-(1-methylpyrazol-4-yl)-1,5-dihydropyrrolo[2,3-b]azepine
SMILESCCC1=CN=c2[nH]c(-c3cnn(C)c3)cc2=C(Cl)C1
InChIInChI=1S/C14H15ClN4/c1-3-9-4-12(15)11-5-13(18-14(11)16-6-9)10-7-17-19(2)8-10/h5-8H,3-4H2,1-2H3,(H,16,18)
InChIKeyDDZVJIOEZKXKSN-UHFFFAOYSA-N
XLogP2.08
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.76
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 137257070
ethane;N'-methyl-N-[1-(1-methylpyrazol-4-yl)ethenyl]cyclohepta-1,4,6-triene-1-carboximidamide
CID 143529359
(3E)-3-(1-chloroethylidene)-5-(1-methylpyrazol-4-yl)-N-propyl-1H-pyrrol-2-imine
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4-[(Z)-but-2-en-2-yl]-N-[1-(1-methylpyrazol-4-yl)ethenyl]-5-prop-1-en-2-yl-3H-pyrrol-2-amine
CID 167215488
(E,3Z)-N-[(Z)-1-chloropent-1-enyl]-1-cyclohexyl-3-ethylidene-5-(1-methylpyrazol-4-yl)pyrrol-2-imine
CID 177186410
2-methyl-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione
CID 106515860
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CID 106515867
2-tert-butyl-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione
CID 106515874
6-(1-ethylpyrazol-4-yl)-2-methyl-1H-pyrimidine-4-thione
CID 106515928
2-ethyl-6-(1-ethylpyrazol-4-yl)-1H-pyrimidine-4-thione
CID 106515935
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-ethyl-2-(1-methylpyrazol-4-yl)-1,5-dihydropyrrolo[2,3-b]azepine?
The IUPAC name of 4-chloro-6-ethyl-2-(1-methylpyrazol-4-yl)-1,5-dihydropyrrolo[2,3-b]azepine (CID 123255074) is 4-chloro-6-ethyl-2-(1-methylpyrazol-4-yl)-1,5-dihydropyrrolo[2,3-b]azepine.
What is the SMILES notation for 4-chloro-6-ethyl-2-(1-methylpyrazol-4-yl)-1,5-dihydropyrrolo[2,3-b]azepine?
The canonical SMILES for 4-chloro-6-ethyl-2-(1-methylpyrazol-4-yl)-1,5-dihydropyrrolo[2,3-b]azepine is CCC1=CN=c2[nH]c(-c3cnn(C)c3)cc2=C(Cl)C1.
What is the InChIKey of 4-chloro-6-ethyl-2-(1-methylpyrazol-4-yl)-1,5-dihydropyrrolo[2,3-b]azepine?
The InChIKey is DDZVJIOEZKXKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4/c1-3-9-4-12(15)11-5-13(18-14(11)16-6-9)10-7-17-19(2)8-10/h5-8H,3-4H2,1-2H3,(H,16,18).
What are the key properties of 4-chloro-6-ethyl-2-(1-methylpyrazol-4-yl)-1,5-dihydropyrrolo[2,3-b]azepine?
4-chloro-6-ethyl-2-(1-methylpyrazol-4-yl)-1,5-dihydropyrrolo[2,3-b]azepine has a molecular weight of 274.76 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-ethyl-2-(1-methylpyrazol-4-yl)-1,5-dihydropyrrolo[2,3-b]azepine is sourced from PubChem (CID 123255074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).