3-[3-[ethyl(methyl)amino]butyl]-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-methylurea

C19H28FN5O — CID 122569685

IUPAC3-[3-[ethyl(methyl)amino]butyl]-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-methylurea
SMILESCCN(C)C(C)CCNC(=O)N(C)Cc1cn[nH]c1-c1ccc(F)cc1
InChIInChI=1S/C19H28FN5O/c1-5-24(3)14(2)10-11-21-19(26)25(4)13-16-12-22-23-18(16)15-6-8-17(20)9-7-15/h6-9,12,14H,5,10-11,13H2,1-4H3,(H,21,26)(H,22,23)
InChIKeyZPXOSIZKOZPWDR-UHFFFAOYSA-N
MW361.47 g/mol
LogP3.09
Rot. Bonds8

About 3-[3-[ethyl(methyl)amino]butyl]-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-methylurea

3-[3-[ethyl(methyl)amino]butyl]-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-methylurea (PubChem CID 122569685) has the molecular formula C19H28FN5O and a molecular weight of 361.47 g/mol. Its IUPAC name is 3-[3-[ethyl(methyl)amino]butyl]-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-methylurea.

Molecular Properties

Compound Name3-[3-[ethyl(methyl)amino]butyl]-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-methylurea
PubChem CID122569685
Molecular FormulaC19H28FN5O
Molecular Weight361.47 g/mol
Exact Mass361.23
IUPAC Name3-[3-[ethyl(methyl)amino]butyl]-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-methylurea
SMILESCCN(C)C(C)CCNC(=O)N(C)Cc1cn[nH]c1-c1ccc(F)cc1
InChIInChI=1S/C19H28FN5O/c1-5-24(3)14(2)10-11-21-19(26)25(4)13-16-12-22-23-18(16)15-6-8-17(20)9-7-15/h6-9,12,14H,5,10-11,13H2,1-4H3,(H,21,26)(H,22,23)
InChIKeyZPXOSIZKOZPWDR-UHFFFAOYSA-N
XLogP3.09
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[ethyl(methyl)amino]butyl]-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-methylurea?
The IUPAC name of 3-[3-[ethyl(methyl)amino]butyl]-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-methylurea (CID 122569685) is 3-[3-[ethyl(methyl)amino]butyl]-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-methylurea.
What is the SMILES notation for 3-[3-[ethyl(methyl)amino]butyl]-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-methylurea?
The canonical SMILES for 3-[3-[ethyl(methyl)amino]butyl]-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-methylurea is CCN(C)C(C)CCNC(=O)N(C)Cc1cn[nH]c1-c1ccc(F)cc1.
What is the InChIKey of 3-[3-[ethyl(methyl)amino]butyl]-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-methylurea?
The InChIKey is ZPXOSIZKOZPWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN5O/c1-5-24(3)14(2)10-11-21-19(26)25(4)13-16-12-22-23-18(16)15-6-8-17(20)9-7-15/h6-9,12,14H,5,10-11,13H2,1-4H3,(H,21,26)(H,22,23).
What are the key properties of 3-[3-[ethyl(methyl)amino]butyl]-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-methylurea?
3-[3-[ethyl(methyl)amino]butyl]-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-methylurea has a molecular weight of 361.47 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[ethyl(methyl)amino]butyl]-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-methylurea is sourced from PubChem (CID 122569685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).