1-butan-2-yl-3-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]urea

C19H33N5O — CID 70786544

IUPAC1-butan-2-yl-3-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]urea
SMILESCCC(C)NC(=O)NCc1cc2n(n1)CCCN(C1CCCCC1)C2
InChIInChI=1S/C19H33N5O/c1-3-15(2)21-19(25)20-13-16-12-18-14-23(10-7-11-24(18)22-16)17-8-5-4-6-9-17/h12,15,17H,3-11,13-14H2,1-2H3,(H2,20,21,25)
InChIKeyWXOBETZMALLWEJ-UHFFFAOYSA-N
MW347.51 g/mol
LogP3.02
Rot. Bonds5

About 1-butan-2-yl-3-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]urea

1-butan-2-yl-3-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]urea (PubChem CID 70786544) has the molecular formula C19H33N5O and a molecular weight of 347.51 g/mol. Its IUPAC name is 1-butan-2-yl-3-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]urea.

Molecular Properties

Compound Name1-butan-2-yl-3-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]urea
PubChem CID70786544
Molecular FormulaC19H33N5O
Molecular Weight347.51 g/mol
Exact Mass347.27
IUPAC Name1-butan-2-yl-3-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]urea
SMILESCCC(C)NC(=O)NCc1cc2n(n1)CCCN(C1CCCCC1)C2
InChIInChI=1S/C19H33N5O/c1-3-15(2)21-19(25)20-13-16-12-18-14-23(10-7-11-24(18)22-16)17-8-5-4-6-9-17/h12,15,17H,3-11,13-14H2,1-2H3,(H2,20,21,25)
InChIKeyWXOBETZMALLWEJ-UHFFFAOYSA-N
XLogP3.02
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.51
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]urea?
The IUPAC name of 1-butan-2-yl-3-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]urea (CID 70786544) is 1-butan-2-yl-3-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]urea.
What is the SMILES notation for 1-butan-2-yl-3-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]urea?
The canonical SMILES for 1-butan-2-yl-3-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]urea is CCC(C)NC(=O)NCc1cc2n(n1)CCCN(C1CCCCC1)C2.
What is the InChIKey of 1-butan-2-yl-3-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]urea?
The InChIKey is WXOBETZMALLWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O/c1-3-15(2)21-19(25)20-13-16-12-18-14-23(10-7-11-24(18)22-16)17-8-5-4-6-9-17/h12,15,17H,3-11,13-14H2,1-2H3,(H2,20,21,25).
What are the key properties of 1-butan-2-yl-3-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]urea?
1-butan-2-yl-3-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]urea has a molecular weight of 347.51 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]urea is sourced from PubChem (CID 70786544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).