3-[[5-[(3-chloro-2-fluorophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea

C18H23ClFN5O — CID 70782418

IUPAC3-[[5-[(3-chloro-2-fluorophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCc1cc2n(n1)CCCN(Cc1cccc(Cl)c1F)C2
InChIInChI=1S/C18H23ClFN5O/c1-23(2)18(26)21-10-14-9-15-12-24(7-4-8-25(15)22-14)11-13-5-3-6-16(19)17(13)20/h3,5-6,9H,4,7-8,10-12H2,1-2H3,(H,21,26)
InChIKeyJUUGVMAYEXWEPE-UHFFFAOYSA-N
MW379.87 g/mol
LogP2.85
Rot. Bonds4

About 3-[[5-[(3-chloro-2-fluorophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea

3-[[5-[(3-chloro-2-fluorophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea (PubChem CID 70782418) has the molecular formula C18H23ClFN5O and a molecular weight of 379.87 g/mol. Its IUPAC name is 3-[[5-[(3-chloro-2-fluorophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[[5-[(3-chloro-2-fluorophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea
PubChem CID70782418
Molecular FormulaC18H23ClFN5O
Molecular Weight379.87 g/mol
Exact Mass379.16
IUPAC Name3-[[5-[(3-chloro-2-fluorophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCc1cc2n(n1)CCCN(Cc1cccc(Cl)c1F)C2
InChIInChI=1S/C18H23ClFN5O/c1-23(2)18(26)21-10-14-9-15-12-24(7-4-8-25(15)22-14)11-13-5-3-6-16(19)17(13)20/h3,5-6,9H,4,7-8,10-12H2,1-2H3,(H,21,26)
InChIKeyJUUGVMAYEXWEPE-UHFFFAOYSA-N
XLogP2.85
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[5-[(3-chloro-2-fluorophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea with MolForge

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Related Compounds

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CID 16028524
CID 16028454
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CID 172437688
CID 172437688
CID 16028460
CID 16028460
CID 16028468
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CID 16028518
CID 16028518
CID 16028544
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CID 70742741
CID 70742741

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(3-chloro-2-fluorophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea?
The IUPAC name of 3-[[5-[(3-chloro-2-fluorophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea (CID 70782418) is 3-[[5-[(3-chloro-2-fluorophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[[5-[(3-chloro-2-fluorophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea?
The canonical SMILES for 3-[[5-[(3-chloro-2-fluorophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea is CN(C)C(=O)NCc1cc2n(n1)CCCN(Cc1cccc(Cl)c1F)C2.
What is the InChIKey of 3-[[5-[(3-chloro-2-fluorophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea?
The InChIKey is JUUGVMAYEXWEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClFN5O/c1-23(2)18(26)21-10-14-9-15-12-24(7-4-8-25(15)22-14)11-13-5-3-6-16(19)17(13)20/h3,5-6,9H,4,7-8,10-12H2,1-2H3,(H,21,26).
What are the key properties of 3-[[5-[(3-chloro-2-fluorophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea?
3-[[5-[(3-chloro-2-fluorophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea has a molecular weight of 379.87 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(3-chloro-2-fluorophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea is sourced from PubChem (CID 70782418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).