3-[1-(2,4-dichlorophenyl)pyrazol-3-yl]-1-[(2S)-1-hydroxypropan-2-yl]-1-methylurea

C14H16Cl2N4O2 — CID 97341268

IUPAC3-[1-(2,4-dichlorophenyl)pyrazol-3-yl]-1-[(2S)-1-hydroxypropan-2-yl]-1-methylurea
SMILESC[C@@H](CO)N(C)C(=O)Nc1ccn(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C14H16Cl2N4O2/c1-9(8-21)19(2)14(22)17-13-5-6-20(18-13)12-4-3-10(15)7-11(12)16/h3-7,9,21H,8H2,1-2H3,(H,17,18,22)/t9-/m0/s1
InChIKeyRWHJHAHXIWBYRK-VIFPVBQESA-N
MW343.21 g/mol
LogP3.02
Rot. Bonds4

About 3-[1-(2,4-dichlorophenyl)pyrazol-3-yl]-1-[(2S)-1-hydroxypropan-2-yl]-1-methylurea

3-[1-(2,4-dichlorophenyl)pyrazol-3-yl]-1-[(2S)-1-hydroxypropan-2-yl]-1-methylurea (PubChem CID 97341268) has the molecular formula C14H16Cl2N4O2 and a molecular weight of 343.21 g/mol. Its IUPAC name is 3-[1-(2,4-dichlorophenyl)pyrazol-3-yl]-1-[(2S)-1-hydroxypropan-2-yl]-1-methylurea.

Molecular Properties

Compound Name3-[1-(2,4-dichlorophenyl)pyrazol-3-yl]-1-[(2S)-1-hydroxypropan-2-yl]-1-methylurea
PubChem CID97341268
Molecular FormulaC14H16Cl2N4O2
Molecular Weight343.21 g/mol
Exact Mass342.07
IUPAC Name3-[1-(2,4-dichlorophenyl)pyrazol-3-yl]-1-[(2S)-1-hydroxypropan-2-yl]-1-methylurea
SMILESC[C@@H](CO)N(C)C(=O)Nc1ccn(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C14H16Cl2N4O2/c1-9(8-21)19(2)14(22)17-13-5-6-20(18-13)12-4-3-10(15)7-11(12)16/h3-7,9,21H,8H2,1-2H3,(H,17,18,22)/t9-/m0/s1
InChIKeyRWHJHAHXIWBYRK-VIFPVBQESA-N
XLogP3.02
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.21
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chlorophenyl)-N'-(1-methyl-1H-pyrazol-3-yl)urea
CID 2807713
1-(2,4-Dichlorophenyl)-3-(1-methyl-3-pyrazolyl)urea
CID 970792
N-[2-(4-chlorophenyl)pyrazol-3-yl]-2-methoxyacetamide
CID 71993390
(2R)-N-[1-(2-chlorophenyl)-5-methylpyrazol-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 75447110
1-[1-(2,4-Dichlorophenyl)-5-methylpyrazol-3-yl]-3-(2-hydroxyethyl)urea
CID 75447230
N-[1-(2-chlorophenyl)-5-methylpyrazol-3-yl]-3-hydroxypiperidine-1-carboxamide
CID 84597471
N-[1-(2-chlorophenyl)-5-methylpyrazol-3-yl]morpholine-4-carboxamide
CID 84597601
N-[1-(2,4-dichlorophenyl)-5-methylpyrazol-3-yl]-2-hydroxyacetamide
CID 84597844
N-(2-chlorophenyl)-N'-[1-(1-propionylpiperidin-4-yl)-1H-pyrazol-5-yl]urea
CID 56747961
1-[1-(3-Chlorophenyl)-5-methylpyrazol-3-yl]-3-(2-hydroxyethyl)urea
CID 75483645
1-[1-(3-chloro-2-pyridinyl)pyrazol-3-yl]-3-[(2S)-1-hydroxybutan-2-yl]urea
CID 97084500
1-[1-(2-chlorophenyl)-4-methylpyrazol-3-yl]-3-[(3S)-oxan-3-yl]urea
CID 164632930

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,4-dichlorophenyl)pyrazol-3-yl]-1-[(2S)-1-hydroxypropan-2-yl]-1-methylurea?
The IUPAC name of 3-[1-(2,4-dichlorophenyl)pyrazol-3-yl]-1-[(2S)-1-hydroxypropan-2-yl]-1-methylurea (CID 97341268) is 3-[1-(2,4-dichlorophenyl)pyrazol-3-yl]-1-[(2S)-1-hydroxypropan-2-yl]-1-methylurea.
What is the SMILES notation for 3-[1-(2,4-dichlorophenyl)pyrazol-3-yl]-1-[(2S)-1-hydroxypropan-2-yl]-1-methylurea?
The canonical SMILES for 3-[1-(2,4-dichlorophenyl)pyrazol-3-yl]-1-[(2S)-1-hydroxypropan-2-yl]-1-methylurea is C[C@@H](CO)N(C)C(=O)Nc1ccn(-c2ccc(Cl)cc2Cl)n1.
What is the InChIKey of 3-[1-(2,4-dichlorophenyl)pyrazol-3-yl]-1-[(2S)-1-hydroxypropan-2-yl]-1-methylurea?
The InChIKey is RWHJHAHXIWBYRK-VIFPVBQESA-N. The full InChI is InChI=1S/C14H16Cl2N4O2/c1-9(8-21)19(2)14(22)17-13-5-6-20(18-13)12-4-3-10(15)7-11(12)16/h3-7,9,21H,8H2,1-2H3,(H,17,18,22)/t9-/m0/s1.
What are the key properties of 3-[1-(2,4-dichlorophenyl)pyrazol-3-yl]-1-[(2S)-1-hydroxypropan-2-yl]-1-methylurea?
3-[1-(2,4-dichlorophenyl)pyrazol-3-yl]-1-[(2S)-1-hydroxypropan-2-yl]-1-methylurea has a molecular weight of 343.21 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,4-dichlorophenyl)pyrazol-3-yl]-1-[(2S)-1-hydroxypropan-2-yl]-1-methylurea is sourced from PubChem (CID 97341268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).