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

C18H29N5O2 — CID 70704642

IUPAC1-tert-butyl-3-[[5-(cyclobutanecarbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea
SMILESCC(C)(C)NC(=O)NCc1cc2n(n1)CCCN(C(=O)C1CCC1)C2
InChIInChI=1S/C18H29N5O2/c1-18(2,3)20-17(25)19-11-14-10-15-12-22(8-5-9-23(15)21-14)16(24)13-6-4-7-13/h10,13H,4-9,11-12H2,1-3H3,(H2,19,20,25)
InChIKeyKBFYLBPFMGETQY-UHFFFAOYSA-N
MW347.46 g/mol
LogP2.01
Rot. Bonds3

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

1-tert-butyl-3-[[5-(cyclobutanecarbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea (PubChem CID 70704642) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 1-tert-butyl-3-[[5-(cyclobutanecarbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[[5-(cyclobutanecarbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea
PubChem CID70704642
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC Name1-tert-butyl-3-[[5-(cyclobutanecarbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea
SMILESCC(C)(C)NC(=O)NCc1cc2n(n1)CCCN(C(=O)C1CCC1)C2
InChIInChI=1S/C18H29N5O2/c1-18(2,3)20-17(25)19-11-14-10-15-12-22(8-5-9-23(15)21-14)16(24)13-6-4-7-13/h10,13H,4-9,11-12H2,1-3H3,(H2,19,20,25)
InChIKeyKBFYLBPFMGETQY-UHFFFAOYSA-N
XLogP2.01
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[[5-(cyclobutanecarbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea?
The IUPAC name of 1-tert-butyl-3-[[5-(cyclobutanecarbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea (CID 70704642) is 1-tert-butyl-3-[[5-(cyclobutanecarbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[[5-(cyclobutanecarbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea?
The canonical SMILES for 1-tert-butyl-3-[[5-(cyclobutanecarbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea is CC(C)(C)NC(=O)NCc1cc2n(n1)CCCN(C(=O)C1CCC1)C2.
What is the InChIKey of 1-tert-butyl-3-[[5-(cyclobutanecarbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea?
The InChIKey is KBFYLBPFMGETQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O2/c1-18(2,3)20-17(25)19-11-14-10-15-12-22(8-5-9-23(15)21-14)16(24)13-6-4-7-13/h10,13H,4-9,11-12H2,1-3H3,(H2,19,20,25).
What are the key properties of 1-tert-butyl-3-[[5-(cyclobutanecarbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea?
1-tert-butyl-3-[[5-(cyclobutanecarbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea has a molecular weight of 347.46 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[[5-(cyclobutanecarbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea is sourced from PubChem (CID 70704642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).