1-[1-(3-chlorophenyl)propyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]urea

C16H21ClN4O2 — CID 71990564

IUPAC1-[1-(3-chlorophenyl)propyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]urea
SMILESCCC(NC(=O)NCC(O)c1cnn(C)c1)c1cccc(Cl)c1
InChIInChI=1S/C16H21ClN4O2/c1-3-14(11-5-4-6-13(17)7-11)20-16(23)18-9-15(22)12-8-19-21(2)10-12/h4-8,10,14-15,22H,3,9H2,1-2H3,(H2,18,20,23)
InChIKeyNQSRGYNJQYMRGH-UHFFFAOYSA-N
MW336.82 g/mol
LogP2.56
Rot. Bonds6

About 1-[1-(3-chlorophenyl)propyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]urea

1-[1-(3-chlorophenyl)propyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]urea (PubChem CID 71990564) has the molecular formula C16H21ClN4O2 and a molecular weight of 336.82 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)propyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)propyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]urea
PubChem CID71990564
Molecular FormulaC16H21ClN4O2
Molecular Weight336.82 g/mol
Exact Mass336.14
IUPAC Name1-[1-(3-chlorophenyl)propyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]urea
SMILESCCC(NC(=O)NCC(O)c1cnn(C)c1)c1cccc(Cl)c1
InChIInChI=1S/C16H21ClN4O2/c1-3-14(11-5-4-6-13(17)7-11)20-16(23)18-9-15(22)12-8-19-21(2)10-12/h4-8,10,14-15,22H,3,9H2,1-2H3,(H2,18,20,23)
InChIKeyNQSRGYNJQYMRGH-UHFFFAOYSA-N
XLogP2.56
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(3-chlorophenyl)propyl]-3-(2-hydroxyethyl)urea
CID 110894209
1-(2-hydroxy-2-naphthalen-2-ylethyl)-3-[1-(1-methylpyrazol-4-yl)ethyl]urea
CID 111481795
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 110903365
N-[(3-chlorophenyl)-(1-methylpyrazol-4-yl)methyl]propan-1-amine
CID 43497323
1-(5-chloro-2,4-dimethoxyphenyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]urea
CID 166231091
1-[1-(3-chlorophenyl)ethyl]-3-(2-hydroxy-3-methylpentyl)urea
CID 111337805
(3R)-3-(3-chlorophenyl)-3-[[(2S,3S)-3-(1-methylpyrazol-4-yl)oxolane-2-carbonyl]amino]propanoic acid
CID 167944026
1-(4-acetylphenyl)-3-[2-(3-chlorophenyl)-2-hydroxyethyl]urea
CID 42960513
3-(1-methylpyrazol-4-yl)-N-[1-(1-methylpyrazol-4-yl)propyl]benzamide
CID 119059594
N-[1-(3-chlorophenyl)propyl]thiophene-2-carboxamide
CID 46587498
6-chloro-N-[1-(3-chlorophenyl)propyl]pyridine-2-carboxamide
CID 62234195
1-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-3-(4-nitrophenyl)urea
CID 95783435

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)propyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]urea?
The IUPAC name of 1-[1-(3-chlorophenyl)propyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]urea (CID 71990564) is 1-[1-(3-chlorophenyl)propyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]urea.
What is the SMILES notation for 1-[1-(3-chlorophenyl)propyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]urea?
The canonical SMILES for 1-[1-(3-chlorophenyl)propyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]urea is CCC(NC(=O)NCC(O)c1cnn(C)c1)c1cccc(Cl)c1.
What is the InChIKey of 1-[1-(3-chlorophenyl)propyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]urea?
The InChIKey is NQSRGYNJQYMRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O2/c1-3-14(11-5-4-6-13(17)7-11)20-16(23)18-9-15(22)12-8-19-21(2)10-12/h4-8,10,14-15,22H,3,9H2,1-2H3,(H2,18,20,23).
What are the key properties of 1-[1-(3-chlorophenyl)propyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]urea?
1-[1-(3-chlorophenyl)propyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]urea has a molecular weight of 336.82 g/mol, XLogP of 2.56, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)propyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]urea is sourced from PubChem (CID 71990564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).