6-propan-2-yl-5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

C14H22N4 — CID 170771966

IUPAC6-propan-2-yl-5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
SMILESCCCN1Cc2cc(C#N)nn2CCC1C(C)C
InChIInChI=1S/C14H22N4/c1-4-6-17-10-13-8-12(9-15)16-18(13)7-5-14(17)11(2)3/h8,11,14H,4-7,10H2,1-3H3
InChIKeyKQLOCDKECTTYPX-UHFFFAOYSA-N
MW246.36 g/mol
LogP2.40
Rot. Bonds3

About 6-propan-2-yl-5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

6-propan-2-yl-5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile (PubChem CID 170771966) has the molecular formula C14H22N4 and a molecular weight of 246.36 g/mol. Its IUPAC name is 6-propan-2-yl-5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile.

Molecular Properties

Compound Name6-propan-2-yl-5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
PubChem CID170771966
Molecular FormulaC14H22N4
Molecular Weight246.36 g/mol
Exact Mass246.18
IUPAC Name6-propan-2-yl-5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
SMILESCCCN1Cc2cc(C#N)nn2CCC1C(C)C
InChIInChI=1S/C14H22N4/c1-4-6-17-10-13-8-12(9-15)16-18(13)7-5-14(17)11(2)3/h8,11,14H,4-7,10H2,1-3H3
InChIKeyKQLOCDKECTTYPX-UHFFFAOYSA-N
XLogP2.40
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.36
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-propan-2-yl-5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile?
The IUPAC name of 6-propan-2-yl-5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile (CID 170771966) is 6-propan-2-yl-5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile.
What is the SMILES notation for 6-propan-2-yl-5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile?
The canonical SMILES for 6-propan-2-yl-5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile is CCCN1Cc2cc(C#N)nn2CCC1C(C)C.
What is the InChIKey of 6-propan-2-yl-5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile?
The InChIKey is KQLOCDKECTTYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4/c1-4-6-17-10-13-8-12(9-15)16-18(13)7-5-14(17)11(2)3/h8,11,14H,4-7,10H2,1-3H3.
What are the key properties of 6-propan-2-yl-5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile?
6-propan-2-yl-5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile has a molecular weight of 246.36 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yl-5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile is sourced from PubChem (CID 170771966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).