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

C20H26FN5O — CID 70788935

IUPAC3-[[5-[(E)-3-(4-fluorophenyl)prop-2-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCc1cc2n(n1)CCCN(C/C=C/c1ccc(F)cc1)C2
InChIInChI=1S/C20H26FN5O/c1-24(2)20(27)22-14-18-13-19-15-25(11-4-12-26(19)23-18)10-3-5-16-6-8-17(21)9-7-16/h3,5-9,13H,4,10-12,14-15H2,1-2H3,(H,22,27)/b5-3+
InChIKeyIEFCVEWKXIWPKE-HWKANZROSA-N
MW371.46 g/mol
LogP2.71
Rot. Bonds5

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

3-[[5-[(E)-3-(4-fluorophenyl)prop-2-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea (PubChem CID 70788935) has the molecular formula C20H26FN5O and a molecular weight of 371.46 g/mol. Its IUPAC name is 3-[[5-[(E)-3-(4-fluorophenyl)prop-2-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[[5-[(E)-3-(4-fluorophenyl)prop-2-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea
PubChem CID70788935
Molecular FormulaC20H26FN5O
Molecular Weight371.46 g/mol
Exact Mass371.21
IUPAC Name3-[[5-[(E)-3-(4-fluorophenyl)prop-2-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCc1cc2n(n1)CCCN(C/C=C/c1ccc(F)cc1)C2
InChIInChI=1S/C20H26FN5O/c1-24(2)20(27)22-14-18-13-19-15-25(11-4-12-26(19)23-18)10-3-5-16-6-8-17(21)9-7-16/h3,5-9,13H,4,10-12,14-15H2,1-2H3,(H,22,27)/b5-3+
InChIKeyIEFCVEWKXIWPKE-HWKANZROSA-N
XLogP2.71
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[5-[(E)-3-(4-fluorophenyl)prop-2-enyl]-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

3-(4-Fluoro-phenyl)-2-isopropyl-2,4,5,6,7,8-hexahydro-1,2,6-triaza-azulene
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CID 44589665
N-[2-(3-phenylpyrazol-1-yl)propyl]piperidine-1-carboxamide
CID 118514522
N-[1-(3-phenylpyrazol-1-yl)propan-2-yl]piperidine-1-carboxamide
CID 118514528
N-[2-(3-phenylpyrazol-1-yl)ethyl]piperidine-1-carboxamide
CID 118524339
N-[2-(3-phenylpyrazol-1-yl)ethyl]pyrrolidine-1-carboxamide
CID 123583803
(3R)-3-fluoro-N-[2-(3-phenylpyrazol-1-yl)ethyl]pyrrolidine-1-carboxamide
CID 155514780
N-[2-[3-(3-fluorophenyl)pyrazol-1-yl]ethyl]piperidine-1-carboxamide
CID 155518732
(3R)-3-fluoro-N-[2-[3-(4-fluorophenyl)pyrazol-1-yl]ethyl]pyrrolidine-1-carboxamide
CID 155523602
(3S)-3-fluoro-N-[2-[3-(4-fluorophenyl)pyrazol-1-yl]ethyl]pyrrolidine-1-carboxamide
CID 155528352
(3S)-3-fluoro-N-[2-(3-phenylpyrazol-1-yl)ethyl]pyrrolidine-1-carboxamide
CID 155529170
(3S)-N-[2-[3-(3,4-difluorophenyl)pyrazol-1-yl]ethyl]-3-fluoropyrrolidine-1-carboxamide
CID 155530638

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(E)-3-(4-fluorophenyl)prop-2-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea?
The IUPAC name of 3-[[5-[(E)-3-(4-fluorophenyl)prop-2-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea (CID 70788935) is 3-[[5-[(E)-3-(4-fluorophenyl)prop-2-enyl]-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-[(E)-3-(4-fluorophenyl)prop-2-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea?
The canonical SMILES for 3-[[5-[(E)-3-(4-fluorophenyl)prop-2-enyl]-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(C/C=C/c1ccc(F)cc1)C2.
What is the InChIKey of 3-[[5-[(E)-3-(4-fluorophenyl)prop-2-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea?
The InChIKey is IEFCVEWKXIWPKE-HWKANZROSA-N. The full InChI is InChI=1S/C20H26FN5O/c1-24(2)20(27)22-14-18-13-19-15-25(11-4-12-26(19)23-18)10-3-5-16-6-8-17(21)9-7-16/h3,5-9,13H,4,10-12,14-15H2,1-2H3,(H,22,27)/b5-3+.
What are the key properties of 3-[[5-[(E)-3-(4-fluorophenyl)prop-2-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea?
3-[[5-[(E)-3-(4-fluorophenyl)prop-2-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea has a molecular weight of 371.46 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(E)-3-(4-fluorophenyl)prop-2-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea is sourced from PubChem (CID 70788935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).