1-benzyl-3-[2-[2-(dimethylamino)ethylamino]-4-(1H-pyrazol-4-yl)phenyl]urea

C21H26N6O — CID 45380658

IUPAC1-benzyl-3-[2-[2-(dimethylamino)ethylamino]-4-(1H-pyrazol-4-yl)phenyl]urea
SMILESCN(C)CCNc1cc(-c2cn[nH]c2)ccc1NC(=O)NCc1ccccc1
InChIInChI=1S/C21H26N6O/c1-27(2)11-10-22-20-12-17(18-14-24-25-15-18)8-9-19(20)26-21(28)23-13-16-6-4-3-5-7-16/h3-9,12,14-15,22H,10-11,13H2,1-2H3,(H,24,25)(H2,23,26,28)
InChIKeyXKPSJWUCLGQXSN-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.37
Rot. Bonds8

About 1-benzyl-3-[2-[2-(dimethylamino)ethylamino]-4-(1H-pyrazol-4-yl)phenyl]urea

1-benzyl-3-[2-[2-(dimethylamino)ethylamino]-4-(1H-pyrazol-4-yl)phenyl]urea (PubChem CID 45380658) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is 1-benzyl-3-[2-[2-(dimethylamino)ethylamino]-4-(1H-pyrazol-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[2-[2-(dimethylamino)ethylamino]-4-(1H-pyrazol-4-yl)phenyl]urea
PubChem CID45380658
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name1-benzyl-3-[2-[2-(dimethylamino)ethylamino]-4-(1H-pyrazol-4-yl)phenyl]urea
SMILESCN(C)CCNc1cc(-c2cn[nH]c2)ccc1NC(=O)NCc1ccccc1
InChIInChI=1S/C21H26N6O/c1-27(2)11-10-22-20-12-17(18-14-24-25-15-18)8-9-19(20)26-21(28)23-13-16-6-4-3-5-7-16/h3-9,12,14-15,22H,10-11,13H2,1-2H3,(H,24,25)(H2,23,26,28)
InChIKeyXKPSJWUCLGQXSN-UHFFFAOYSA-N
XLogP3.37
TPSA85.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[2-[2-(dimethylamino)ethylamino]-4-(1H-pyrazol-4-yl)phenyl]carbamate
CID 68562142
1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)methyl]-1-[2-[(3-methoxyphenyl)methylcarbamoylamino]-5-(1H-pyrazol-4-yl)phenyl]urea
CID 68565358
N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-2-phenylacetamide
CID 90385244
1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]urea
CID 68566487
1-(2-phenylethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 71654760
2-(dimethylamino)-N-[3-[[[4-(1H-pyrazol-4-yl)phenyl]carbamoylamino]methyl]phenyl]acetamide;bis(2,2,2-trifluoroacetic acid)
CID 117077825
benzyl N-[2-[2-(dimethylamino)ethylsulfanyl]-4-(1H-pyrazol-4-yl)phenyl]carbamate;bis(2,2,2-trifluoroacetic acid)
CID 117076572
1-[2-(dimethylamino)ethyl]-3-[2-[(4-methoxyphenyl)methylamino]phenyl]urea
CID 10268959
N-benzyl-2-(2-hydroxyethyl)-4-(1H-pyrazol-4-yl)benzamide
CID 118663086
1-[2-(dimethylamino)ethyl]-3-(2-hydroxyphenyl)urea
CID 108871524
N-[[3-(1H-pyrazol-4-yl)phenyl]methyl]propanamide
CID 66854523
1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)methyl]-1-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 71654972

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-[2-(dimethylamino)ethylamino]-4-(1H-pyrazol-4-yl)phenyl]urea?
The IUPAC name of 1-benzyl-3-[2-[2-(dimethylamino)ethylamino]-4-(1H-pyrazol-4-yl)phenyl]urea (CID 45380658) is 1-benzyl-3-[2-[2-(dimethylamino)ethylamino]-4-(1H-pyrazol-4-yl)phenyl]urea.
What is the SMILES notation for 1-benzyl-3-[2-[2-(dimethylamino)ethylamino]-4-(1H-pyrazol-4-yl)phenyl]urea?
The canonical SMILES for 1-benzyl-3-[2-[2-(dimethylamino)ethylamino]-4-(1H-pyrazol-4-yl)phenyl]urea is CN(C)CCNc1cc(-c2cn[nH]c2)ccc1NC(=O)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[2-[2-(dimethylamino)ethylamino]-4-(1H-pyrazol-4-yl)phenyl]urea?
The InChIKey is XKPSJWUCLGQXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O/c1-27(2)11-10-22-20-12-17(18-14-24-25-15-18)8-9-19(20)26-21(28)23-13-16-6-4-3-5-7-16/h3-9,12,14-15,22H,10-11,13H2,1-2H3,(H,24,25)(H2,23,26,28).
What are the key properties of 1-benzyl-3-[2-[2-(dimethylamino)ethylamino]-4-(1H-pyrazol-4-yl)phenyl]urea?
1-benzyl-3-[2-[2-(dimethylamino)ethylamino]-4-(1H-pyrazol-4-yl)phenyl]urea has a molecular weight of 378.48 g/mol, XLogP of 3.37, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-[2-(dimethylamino)ethylamino]-4-(1H-pyrazol-4-yl)phenyl]urea is sourced from PubChem (CID 45380658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).