[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]-(1-methyltriazol-4-yl)methanone

C16H25N7O — CID 71790602

IUPAC[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]-(1-methyltriazol-4-yl)methanone
SMILESCc1cc(C)n(CCN2CCCN(C(=O)c3cn(C)nn3)CC2)n1
InChIInChI=1S/C16H25N7O/c1-13-11-14(2)23(18-13)10-8-21-5-4-6-22(9-7-21)16(24)15-12-20(3)19-17-15/h11-12H,4-10H2,1-3H3
InChIKeyRRMVZZRQOLTRQG-UHFFFAOYSA-N
MW331.42 g/mol
LogP0.48
Rot. Bonds4

About [4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]-(1-methyltriazol-4-yl)methanone

[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]-(1-methyltriazol-4-yl)methanone (PubChem CID 71790602) has the molecular formula C16H25N7O and a molecular weight of 331.42 g/mol. Its IUPAC name is [4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]-(1-methyltriazol-4-yl)methanone.

Molecular Properties

Compound Name[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]-(1-methyltriazol-4-yl)methanone
PubChem CID71790602
Molecular FormulaC16H25N7O
Molecular Weight331.42 g/mol
Exact Mass331.21
IUPAC Name[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]-(1-methyltriazol-4-yl)methanone
SMILESCc1cc(C)n(CCN2CCCN(C(=O)c3cn(C)nn3)CC2)n1
InChIInChI=1S/C16H25N7O/c1-13-11-14(2)23(18-13)10-8-21-5-4-6-22(9-7-21)16(24)15-12-20(3)19-17-15/h11-12H,4-10H2,1-3H3
InChIKeyRRMVZZRQOLTRQG-UHFFFAOYSA-N
XLogP0.48
TPSA72.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]-(1-methyltriazol-4-yl)methanone?
The IUPAC name of [4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]-(1-methyltriazol-4-yl)methanone (CID 71790602) is [4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]-(1-methyltriazol-4-yl)methanone.
What is the SMILES notation for [4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]-(1-methyltriazol-4-yl)methanone?
The canonical SMILES for [4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]-(1-methyltriazol-4-yl)methanone is Cc1cc(C)n(CCN2CCCN(C(=O)c3cn(C)nn3)CC2)n1.
What is the InChIKey of [4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]-(1-methyltriazol-4-yl)methanone?
The InChIKey is RRMVZZRQOLTRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N7O/c1-13-11-14(2)23(18-13)10-8-21-5-4-6-22(9-7-21)16(24)15-12-20(3)19-17-15/h11-12H,4-10H2,1-3H3.
What are the key properties of [4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]-(1-methyltriazol-4-yl)methanone?
[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]-(1-methyltriazol-4-yl)methanone has a molecular weight of 331.42 g/mol, XLogP of 0.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]-(1-methyltriazol-4-yl)methanone is sourced from PubChem (CID 71790602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).