1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methyl-1,4-diazepane

C12H21ClN4 — CID 54918224

IUPAC1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methyl-1,4-diazepane
SMILESCc1nn(C)c(Cl)c1CN1CCCN(C)CC1
InChIInChI=1S/C12H21ClN4/c1-10-11(12(13)16(3)14-10)9-17-6-4-5-15(2)7-8-17/h4-9H2,1-3H3
InChIKeyUVQPBXLVQBVPJF-UHFFFAOYSA-N
MW256.78 g/mol
LogP1.52
Rot. Bonds2

About 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methyl-1,4-diazepane

1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methyl-1,4-diazepane (PubChem CID 54918224) has the molecular formula C12H21ClN4 and a molecular weight of 256.78 g/mol. Its IUPAC name is 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methyl-1,4-diazepane
PubChem CID54918224
Molecular FormulaC12H21ClN4
Molecular Weight256.78 g/mol
Exact Mass256.15
IUPAC Name1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methyl-1,4-diazepane
SMILESCc1nn(C)c(Cl)c1CN1CCCN(C)CC1
InChIInChI=1S/C12H21ClN4/c1-10-11(12(13)16(3)14-10)9-17-6-4-5-15(2)7-8-17/h4-9H2,1-3H3
InChIKeyUVQPBXLVQBVPJF-UHFFFAOYSA-N
XLogP1.52
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.78
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methyl-1,4-diazepane?
The IUPAC name of 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methyl-1,4-diazepane (CID 54918224) is 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methyl-1,4-diazepane.
What is the SMILES notation for 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methyl-1,4-diazepane?
The canonical SMILES for 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methyl-1,4-diazepane is Cc1nn(C)c(Cl)c1CN1CCCN(C)CC1.
What is the InChIKey of 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methyl-1,4-diazepane?
The InChIKey is UVQPBXLVQBVPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN4/c1-10-11(12(13)16(3)14-10)9-17-6-4-5-15(2)7-8-17/h4-9H2,1-3H3.
What are the key properties of 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methyl-1,4-diazepane?
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methyl-1,4-diazepane has a molecular weight of 256.78 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methyl-1,4-diazepane is sourced from PubChem (CID 54918224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).