1-acetyl-N,N-dimethyl-4-[(2-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepane-6-carboxamide

C17H29N5O2 — CID 110098547

IUPAC1-acetyl-N,N-dimethyl-4-[(2-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepane-6-carboxamide
SMILESCC(=O)N1CCN(Cc2ccnn2C(C)C)CC(C(=O)N(C)C)C1
InChIInChI=1S/C17H29N5O2/c1-13(2)22-16(6-7-18-22)12-20-8-9-21(14(3)23)11-15(10-20)17(24)19(4)5/h6-7,13,15H,8-12H2,1-5H3
InChIKeyKZQZIFSNZXKNEO-UHFFFAOYSA-N
MW335.45 g/mol
LogP0.83
Rot. Bonds4

About 1-acetyl-N,N-dimethyl-4-[(2-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepane-6-carboxamide

1-acetyl-N,N-dimethyl-4-[(2-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepane-6-carboxamide (PubChem CID 110098547) has the molecular formula C17H29N5O2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-acetyl-N,N-dimethyl-4-[(2-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name1-acetyl-N,N-dimethyl-4-[(2-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepane-6-carboxamide
PubChem CID110098547
Molecular FormulaC17H29N5O2
Molecular Weight335.45 g/mol
Exact Mass335.23
IUPAC Name1-acetyl-N,N-dimethyl-4-[(2-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepane-6-carboxamide
SMILESCC(=O)N1CCN(Cc2ccnn2C(C)C)CC(C(=O)N(C)C)C1
InChIInChI=1S/C17H29N5O2/c1-13(2)22-16(6-7-18-22)12-20-8-9-21(14(3)23)11-15(10-20)17(24)19(4)5/h6-7,13,15H,8-12H2,1-5H3
InChIKeyKZQZIFSNZXKNEO-UHFFFAOYSA-N
XLogP0.83
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N,N-dimethyl-4-[(2-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepane-6-carboxamide?
The IUPAC name of 1-acetyl-N,N-dimethyl-4-[(2-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepane-6-carboxamide (CID 110098547) is 1-acetyl-N,N-dimethyl-4-[(2-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepane-6-carboxamide.
What is the SMILES notation for 1-acetyl-N,N-dimethyl-4-[(2-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepane-6-carboxamide?
The canonical SMILES for 1-acetyl-N,N-dimethyl-4-[(2-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepane-6-carboxamide is CC(=O)N1CCN(Cc2ccnn2C(C)C)CC(C(=O)N(C)C)C1.
What is the InChIKey of 1-acetyl-N,N-dimethyl-4-[(2-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepane-6-carboxamide?
The InChIKey is KZQZIFSNZXKNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O2/c1-13(2)22-16(6-7-18-22)12-20-8-9-21(14(3)23)11-15(10-20)17(24)19(4)5/h6-7,13,15H,8-12H2,1-5H3.
What are the key properties of 1-acetyl-N,N-dimethyl-4-[(2-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepane-6-carboxamide?
1-acetyl-N,N-dimethyl-4-[(2-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepane-6-carboxamide has a molecular weight of 335.45 g/mol, XLogP of 0.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N,N-dimethyl-4-[(2-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 110098547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).