4-(cyclopropanecarbonyl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-1,4-diazepane-1-carboxamide

C18H29N5O2 — CID 86802718

IUPAC4-(cyclopropanecarbonyl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-1,4-diazepane-1-carboxamide
SMILESCc1nn(C)c(C)c1CCNC(=O)N1CCCN(C(=O)C2CC2)CC1
InChIInChI=1S/C18H29N5O2/c1-13-16(14(2)21(3)20-13)7-8-19-18(25)23-10-4-9-22(11-12-23)17(24)15-5-6-15/h15H,4-12H2,1-3H3,(H,19,25)
InChIKeyASEPFISPOKVKAM-UHFFFAOYSA-N
MW347.46 g/mol
LogP1.23
Rot. Bonds4

About 4-(cyclopropanecarbonyl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-1,4-diazepane-1-carboxamide

4-(cyclopropanecarbonyl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-1,4-diazepane-1-carboxamide (PubChem CID 86802718) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 4-(cyclopropanecarbonyl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(cyclopropanecarbonyl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-1,4-diazepane-1-carboxamide
PubChem CID86802718
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC Name4-(cyclopropanecarbonyl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-1,4-diazepane-1-carboxamide
SMILESCc1nn(C)c(C)c1CCNC(=O)N1CCCN(C(=O)C2CC2)CC1
InChIInChI=1S/C18H29N5O2/c1-13-16(14(2)21(3)20-13)7-8-19-18(25)23-10-4-9-22(11-12-23)17(24)15-5-6-15/h15H,4-12H2,1-3H3,(H,19,25)
InChIKeyASEPFISPOKVKAM-UHFFFAOYSA-N
XLogP1.23
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropanecarbonyl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(cyclopropanecarbonyl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-1,4-diazepane-1-carboxamide (CID 86802718) is 4-(cyclopropanecarbonyl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(cyclopropanecarbonyl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(cyclopropanecarbonyl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-1,4-diazepane-1-carboxamide is Cc1nn(C)c(C)c1CCNC(=O)N1CCCN(C(=O)C2CC2)CC1.
What is the InChIKey of 4-(cyclopropanecarbonyl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-1,4-diazepane-1-carboxamide?
The InChIKey is ASEPFISPOKVKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O2/c1-13-16(14(2)21(3)20-13)7-8-19-18(25)23-10-4-9-22(11-12-23)17(24)15-5-6-15/h15H,4-12H2,1-3H3,(H,19,25).
What are the key properties of 4-(cyclopropanecarbonyl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-1,4-diazepane-1-carboxamide?
4-(cyclopropanecarbonyl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-1,4-diazepane-1-carboxamide has a molecular weight of 347.46 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropanecarbonyl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 86802718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).