1-[[4-(dimethylamino)-1-ethylpiperidin-4-yl]methyl]-3-[3-(1H-pyrazol-5-yl)phenyl]urea

C20H30N6O — CID 91834454

IUPAC1-[[4-(dimethylamino)-1-ethylpiperidin-4-yl]methyl]-3-[3-(1H-pyrazol-5-yl)phenyl]urea
SMILESCCN1CCC(CNC(=O)Nc2cccc(-c3ccn[nH]3)c2)(N(C)C)CC1
InChIInChI=1S/C20H30N6O/c1-4-26-12-9-20(10-13-26,25(2)3)15-21-19(27)23-17-7-5-6-16(14-17)18-8-11-22-24-18/h5-8,11,14H,4,9-10,12-13,15H2,1-3H3,(H,22,24)(H2,21,23,27)
InChIKeyIAJDKZPTSIZGNT-UHFFFAOYSA-N
MW370.50 g/mol
LogP2.61
Rot. Bonds6

About 1-[[4-(dimethylamino)-1-ethylpiperidin-4-yl]methyl]-3-[3-(1H-pyrazol-5-yl)phenyl]urea

1-[[4-(dimethylamino)-1-ethylpiperidin-4-yl]methyl]-3-[3-(1H-pyrazol-5-yl)phenyl]urea (PubChem CID 91834454) has the molecular formula C20H30N6O and a molecular weight of 370.50 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)-1-ethylpiperidin-4-yl]methyl]-3-[3-(1H-pyrazol-5-yl)phenyl]urea.

Molecular Properties

Compound Name1-[[4-(dimethylamino)-1-ethylpiperidin-4-yl]methyl]-3-[3-(1H-pyrazol-5-yl)phenyl]urea
PubChem CID91834454
Molecular FormulaC20H30N6O
Molecular Weight370.50 g/mol
Exact Mass370.25
IUPAC Name1-[[4-(dimethylamino)-1-ethylpiperidin-4-yl]methyl]-3-[3-(1H-pyrazol-5-yl)phenyl]urea
SMILESCCN1CCC(CNC(=O)Nc2cccc(-c3ccn[nH]3)c2)(N(C)C)CC1
InChIInChI=1S/C20H30N6O/c1-4-26-12-9-20(10-13-26,25(2)3)15-21-19(27)23-17-7-5-6-16(14-17)18-8-11-22-24-18/h5-8,11,14H,4,9-10,12-13,15H2,1-3H3,(H,22,24)(H2,21,23,27)
InChIKeyIAJDKZPTSIZGNT-UHFFFAOYSA-N
XLogP2.61
TPSA76.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-phenyl-3-[3-(1H-pyrazol-5-yl)phenyl]urea
CID 60969581
1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[3-(1H-pyrazol-5-yl)phenyl]urea
CID 118764489
1-(aminomethyl)-N-[3-(1H-pyrazol-5-yl)phenyl]cyclopropane-1-carboxamide
CID 115452566
N-[3-(1H-pyrazol-5-yl)phenyl]azepane-1-carboxamide
CID 79157648
1-[3-(2-piperidin-1-ylethoxy)phenyl]-3-[3-(1H-pyrazol-5-yl)phenyl]urea
CID 139434928
1-[[(3R)-1-ethyl-5-oxopyrrolidin-3-yl]methyl]-1-methyl-3-[3-(1H-pyrazol-5-yl)phenyl]urea
CID 97435504
1-[[(2R)-1,4-dioxan-2-yl]methyl]-3-[3-(1H-pyrazol-5-yl)phenyl]urea
CID 125161615
4-[2-oxo-2-(propan-2-ylamino)ethyl]-N-[3-(1H-pyrazol-5-yl)phenyl]piperazine-1-carboxamide
CID 118779122
1-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclobutyl]-3-[3-(1H-pyrazol-5-yl)phenyl]urea
CID 126775055
1-(dimethylsulfamoyl)-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide
CID 72888802
2-cyclopropyl-N-[3-(1H-pyrazol-5-yl)phenyl]acetamide
CID 37044565
2-(prop-2-enylamino)-N-[3-(1H-pyrazol-5-yl)phenyl]acetamide
CID 79285096

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)-1-ethylpiperidin-4-yl]methyl]-3-[3-(1H-pyrazol-5-yl)phenyl]urea?
The IUPAC name of 1-[[4-(dimethylamino)-1-ethylpiperidin-4-yl]methyl]-3-[3-(1H-pyrazol-5-yl)phenyl]urea (CID 91834454) is 1-[[4-(dimethylamino)-1-ethylpiperidin-4-yl]methyl]-3-[3-(1H-pyrazol-5-yl)phenyl]urea.
What is the SMILES notation for 1-[[4-(dimethylamino)-1-ethylpiperidin-4-yl]methyl]-3-[3-(1H-pyrazol-5-yl)phenyl]urea?
The canonical SMILES for 1-[[4-(dimethylamino)-1-ethylpiperidin-4-yl]methyl]-3-[3-(1H-pyrazol-5-yl)phenyl]urea is CCN1CCC(CNC(=O)Nc2cccc(-c3ccn[nH]3)c2)(N(C)C)CC1.
What is the InChIKey of 1-[[4-(dimethylamino)-1-ethylpiperidin-4-yl]methyl]-3-[3-(1H-pyrazol-5-yl)phenyl]urea?
The InChIKey is IAJDKZPTSIZGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O/c1-4-26-12-9-20(10-13-26,25(2)3)15-21-19(27)23-17-7-5-6-16(14-17)18-8-11-22-24-18/h5-8,11,14H,4,9-10,12-13,15H2,1-3H3,(H,22,24)(H2,21,23,27).
What are the key properties of 1-[[4-(dimethylamino)-1-ethylpiperidin-4-yl]methyl]-3-[3-(1H-pyrazol-5-yl)phenyl]urea?
1-[[4-(dimethylamino)-1-ethylpiperidin-4-yl]methyl]-3-[3-(1H-pyrazol-5-yl)phenyl]urea has a molecular weight of 370.50 g/mol, XLogP of 2.61, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)-1-ethylpiperidin-4-yl]methyl]-3-[3-(1H-pyrazol-5-yl)phenyl]urea is sourced from PubChem (CID 91834454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).