2-[4-(1-benzylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile

C22H22N6O — CID 86833369

IUPAC2-[4-(1-benzylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCCN(C(=O)c2cnn(Cc3ccccc3)c2)CC1
InChIInChI=1S/C22H22N6O/c23-14-19-8-4-9-24-21(19)26-10-5-11-27(13-12-26)22(29)20-15-25-28(17-20)16-18-6-2-1-3-7-18/h1-4,6-9,15,17H,5,10-13,16H2
InChIKeyWHWPFPWQAHFDQE-UHFFFAOYSA-N
MW386.46 g/mol
LogP2.55
Rot. Bonds4

About 2-[4-(1-benzylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile

2-[4-(1-benzylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile (PubChem CID 86833369) has the molecular formula C22H22N6O and a molecular weight of 386.46 g/mol. Its IUPAC name is 2-[4-(1-benzylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(1-benzylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
PubChem CID86833369
Molecular FormulaC22H22N6O
Molecular Weight386.46 g/mol
Exact Mass386.19
IUPAC Name2-[4-(1-benzylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCCN(C(=O)c2cnn(Cc3ccccc3)c2)CC1
InChIInChI=1S/C22H22N6O/c23-14-19-8-4-9-24-21(19)26-10-5-11-27(13-12-26)22(29)20-15-25-28(17-20)16-18-6-2-1-3-7-18/h1-4,6-9,15,17H,5,10-13,16H2
InChIKeyWHWPFPWQAHFDQE-UHFFFAOYSA-N
XLogP2.55
TPSA78.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-benzylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-(1-benzylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile (CID 86833369) is 2-[4-(1-benzylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-(1-benzylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-(1-benzylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile is N#Cc1cccnc1N1CCCN(C(=O)c2cnn(Cc3ccccc3)c2)CC1.
What is the InChIKey of 2-[4-(1-benzylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
The InChIKey is WHWPFPWQAHFDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O/c23-14-19-8-4-9-24-21(19)26-10-5-11-27(13-12-26)22(29)20-15-25-28(17-20)16-18-6-2-1-3-7-18/h1-4,6-9,15,17H,5,10-13,16H2.
What are the key properties of 2-[4-(1-benzylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
2-[4-(1-benzylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile has a molecular weight of 386.46 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-benzylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 86833369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).