N-[1-(4-pyrazol-1-ylphenyl)ethyl]-4-pyridazin-3-yl-1,4-diazepane-1-carboxamide

C21H25N7O — CID 126790973

IUPACN-[1-(4-pyrazol-1-ylphenyl)ethyl]-4-pyridazin-3-yl-1,4-diazepane-1-carboxamide
SMILESCC(NC(=O)N1CCCN(c2cccnn2)CC1)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C21H25N7O/c1-17(18-6-8-19(9-7-18)28-14-3-11-23-28)24-21(29)27-13-4-12-26(15-16-27)20-5-2-10-22-25-20/h2-3,5-11,14,17H,4,12-13,15-16H2,1H3,(H,24,29)
InChIKeyIVMASJLHFIDQMB-UHFFFAOYSA-N
MW391.48 g/mol
LogP2.65
Rot. Bonds4

About N-[1-(4-pyrazol-1-ylphenyl)ethyl]-4-pyridazin-3-yl-1,4-diazepane-1-carboxamide

N-[1-(4-pyrazol-1-ylphenyl)ethyl]-4-pyridazin-3-yl-1,4-diazepane-1-carboxamide (PubChem CID 126790973) has the molecular formula C21H25N7O and a molecular weight of 391.48 g/mol. Its IUPAC name is N-[1-(4-pyrazol-1-ylphenyl)ethyl]-4-pyridazin-3-yl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(4-pyrazol-1-ylphenyl)ethyl]-4-pyridazin-3-yl-1,4-diazepane-1-carboxamide
PubChem CID126790973
Molecular FormulaC21H25N7O
Molecular Weight391.48 g/mol
Exact Mass391.21
IUPAC NameN-[1-(4-pyrazol-1-ylphenyl)ethyl]-4-pyridazin-3-yl-1,4-diazepane-1-carboxamide
SMILESCC(NC(=O)N1CCCN(c2cccnn2)CC1)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C21H25N7O/c1-17(18-6-8-19(9-7-18)28-14-3-11-23-28)24-21(29)27-13-4-12-26(15-16-27)20-5-2-10-22-25-20/h2-3,5-11,14,17H,4,12-13,15-16H2,1H3,(H,24,29)
InChIKeyIVMASJLHFIDQMB-UHFFFAOYSA-N
XLogP2.65
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-pyrazol-1-ylphenyl)ethyl]-4-pyridazin-3-yl-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[1-(4-pyrazol-1-ylphenyl)ethyl]-4-pyridazin-3-yl-1,4-diazepane-1-carboxamide (CID 126790973) is N-[1-(4-pyrazol-1-ylphenyl)ethyl]-4-pyridazin-3-yl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[1-(4-pyrazol-1-ylphenyl)ethyl]-4-pyridazin-3-yl-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[1-(4-pyrazol-1-ylphenyl)ethyl]-4-pyridazin-3-yl-1,4-diazepane-1-carboxamide is CC(NC(=O)N1CCCN(c2cccnn2)CC1)c1ccc(-n2cccn2)cc1.
What is the InChIKey of N-[1-(4-pyrazol-1-ylphenyl)ethyl]-4-pyridazin-3-yl-1,4-diazepane-1-carboxamide?
The InChIKey is IVMASJLHFIDQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O/c1-17(18-6-8-19(9-7-18)28-14-3-11-23-28)24-21(29)27-13-4-12-26(15-16-27)20-5-2-10-22-25-20/h2-3,5-11,14,17H,4,12-13,15-16H2,1H3,(H,24,29).
What are the key properties of N-[1-(4-pyrazol-1-ylphenyl)ethyl]-4-pyridazin-3-yl-1,4-diazepane-1-carboxamide?
N-[1-(4-pyrazol-1-ylphenyl)ethyl]-4-pyridazin-3-yl-1,4-diazepane-1-carboxamide has a molecular weight of 391.48 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-pyrazol-1-ylphenyl)ethyl]-4-pyridazin-3-yl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 126790973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).