1-[3-(dimethylamino)-1-phenylpropyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea

C21H25N5O — CID 68561726

IUPAC1-[3-(dimethylamino)-1-phenylpropyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
SMILESCN(C)CCC(NC(=O)Nc1ccc(-c2cn[nH]c2)cc1)c1ccccc1
InChIInChI=1S/C21H25N5O/c1-26(2)13-12-20(17-6-4-3-5-7-17)25-21(27)24-19-10-8-16(9-11-19)18-14-22-23-15-18/h3-11,14-15,20H,12-13H2,1-2H3,(H,22,23)(H2,24,25,27)
InChIKeyQPDAFPVNIOVXCG-UHFFFAOYSA-N
MW363.47 g/mol
LogP3.89
Rot. Bonds7

About 1-[3-(dimethylamino)-1-phenylpropyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea

1-[3-(dimethylamino)-1-phenylpropyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea (PubChem CID 68561726) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is 1-[3-(dimethylamino)-1-phenylpropyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(dimethylamino)-1-phenylpropyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
PubChem CID68561726
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name1-[3-(dimethylamino)-1-phenylpropyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
SMILESCN(C)CCC(NC(=O)Nc1ccc(-c2cn[nH]c2)cc1)c1ccccc1
InChIInChI=1S/C21H25N5O/c1-26(2)13-12-20(17-6-4-3-5-7-17)25-21(27)24-19-10-8-16(9-11-19)18-14-22-23-15-18/h3-11,14-15,20H,12-13H2,1-2H3,(H,22,23)(H2,24,25,27)
InChIKeyQPDAFPVNIOVXCG-UHFFFAOYSA-N
XLogP3.89
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)-1-phenylpropyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea?
The IUPAC name of 1-[3-(dimethylamino)-1-phenylpropyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea (CID 68561726) is 1-[3-(dimethylamino)-1-phenylpropyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea.
What is the SMILES notation for 1-[3-(dimethylamino)-1-phenylpropyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea?
The canonical SMILES for 1-[3-(dimethylamino)-1-phenylpropyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea is CN(C)CCC(NC(=O)Nc1ccc(-c2cn[nH]c2)cc1)c1ccccc1.
What is the InChIKey of 1-[3-(dimethylamino)-1-phenylpropyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea?
The InChIKey is QPDAFPVNIOVXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O/c1-26(2)13-12-20(17-6-4-3-5-7-17)25-21(27)24-19-10-8-16(9-11-19)18-14-22-23-15-18/h3-11,14-15,20H,12-13H2,1-2H3,(H,22,23)(H2,24,25,27).
What are the key properties of 1-[3-(dimethylamino)-1-phenylpropyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea?
1-[3-(dimethylamino)-1-phenylpropyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea has a molecular weight of 363.47 g/mol, XLogP of 3.89, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)-1-phenylpropyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea is sourced from PubChem (CID 68561726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).