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

C14H16Cl2N4O2 — CID 97341269

IUPAC3-[1-(2,4-dichlorophenyl)pyrazol-3-yl]-1-[(2R)-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-/m1/s1
InChIKeyRWHJHAHXIWBYRK-SECBINFHSA-N
MW343.21 g/mol
LogP3.02
Rot. Bonds4

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

3-[1-(2,4-dichlorophenyl)pyrazol-3-yl]-1-[(2R)-1-hydroxypropan-2-yl]-1-methylurea (PubChem CID 97341269) 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-[(2R)-1-hydroxypropan-2-yl]-1-methylurea.

Molecular Properties

Compound Name3-[1-(2,4-dichlorophenyl)pyrazol-3-yl]-1-[(2R)-1-hydroxypropan-2-yl]-1-methylurea
PubChem CID97341269
Molecular FormulaC14H16Cl2N4O2
Molecular Weight343.21 g/mol
Exact Mass342.07
IUPAC Name3-[1-(2,4-dichlorophenyl)pyrazol-3-yl]-1-[(2R)-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-/m1/s1
InChIKeyRWHJHAHXIWBYRK-SECBINFHSA-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

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CID 84597601
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CID 84597844
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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,4-dichlorophenyl)pyrazol-3-yl]-1-[(2R)-1-hydroxypropan-2-yl]-1-methylurea?
The IUPAC name of 3-[1-(2,4-dichlorophenyl)pyrazol-3-yl]-1-[(2R)-1-hydroxypropan-2-yl]-1-methylurea (CID 97341269) is 3-[1-(2,4-dichlorophenyl)pyrazol-3-yl]-1-[(2R)-1-hydroxypropan-2-yl]-1-methylurea.
What is the SMILES notation for 3-[1-(2,4-dichlorophenyl)pyrazol-3-yl]-1-[(2R)-1-hydroxypropan-2-yl]-1-methylurea?
The canonical SMILES for 3-[1-(2,4-dichlorophenyl)pyrazol-3-yl]-1-[(2R)-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-[(2R)-1-hydroxypropan-2-yl]-1-methylurea?
The InChIKey is RWHJHAHXIWBYRK-SECBINFHSA-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-/m1/s1.
What are the key properties of 3-[1-(2,4-dichlorophenyl)pyrazol-3-yl]-1-[(2R)-1-hydroxypropan-2-yl]-1-methylurea?
3-[1-(2,4-dichlorophenyl)pyrazol-3-yl]-1-[(2R)-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-[(2R)-1-hydroxypropan-2-yl]-1-methylurea is sourced from PubChem (CID 97341269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).