1-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-3-(1H-pyrazol-5-ylmethyl)urea

C13H14Cl2N4O2 — CID 111454611

IUPAC1-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-3-(1H-pyrazol-5-ylmethyl)urea
SMILESO=C(NCc1ccn[nH]1)NCC(O)c1c(Cl)cccc1Cl
InChIInChI=1S/C13H14Cl2N4O2/c14-9-2-1-3-10(15)12(9)11(20)7-17-13(21)16-6-8-4-5-18-19-8/h1-5,11,20H,6-7H2,(H,18,19)(H2,16,17,21)
InChIKeyNHBBZDXSPDTJOE-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.25
Rot. Bonds5

About 1-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-3-(1H-pyrazol-5-ylmethyl)urea

1-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-3-(1H-pyrazol-5-ylmethyl)urea (PubChem CID 111454611) has the molecular formula C13H14Cl2N4O2 and a molecular weight of 329.19 g/mol. Its IUPAC name is 1-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-3-(1H-pyrazol-5-ylmethyl)urea.

Molecular Properties

Compound Name1-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-3-(1H-pyrazol-5-ylmethyl)urea
PubChem CID111454611
Molecular FormulaC13H14Cl2N4O2
Molecular Weight329.19 g/mol
Exact Mass328.05
IUPAC Name1-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-3-(1H-pyrazol-5-ylmethyl)urea
SMILESO=C(NCc1ccn[nH]1)NCC(O)c1c(Cl)cccc1Cl
InChIInChI=1S/C13H14Cl2N4O2/c14-9-2-1-3-10(15)12(9)11(20)7-17-13(21)16-6-8-4-5-18-19-8/h1-5,11,20H,6-7H2,(H,18,19)(H2,16,17,21)
InChIKeyNHBBZDXSPDTJOE-UHFFFAOYSA-N
XLogP2.25
TPSA90.04 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-(1H-pyrazol-5-ylmethyl)urea
CID 94177078
1-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-(1H-pyrazol-5-ylmethyl)urea
CID 97076664
1-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-(1H-pyrazol-5-ylmethyl)urea
CID 71893121
1-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-3-(1,3-thiazol-4-ylmethyl)urea
CID 111450585
3-chloro-2-methyl-N-(1H-pyrazol-5-ylmethyl)propanamide
CID 62728534
2,3-dihydroxy-N-(1H-pyrazol-5-ylmethyl)benzamide
CID 114344962
2,6-dihydroxy-N-(1H-pyrazol-5-ylmethyl)benzamide
CID 113346790
1-[(2S)-2-morpholin-4-ylpropyl]-3-(1H-pyrazol-5-ylmethyl)urea
CID 97087430
3,6-dichloro-N-(1H-pyrazol-5-ylmethyl)pyridine-2-carboxamide
CID 47285902
1-(1H-pyrazol-5-ylmethyl)-3-pyridin-2-ylurea
CID 51084990
N-[(2S)-2-(2,6-dichlorophenyl)-2-hydroxyethyl]-2-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 97222976
1-(2-hydroxy-1-phenylethyl)-3-(1H-pyrazol-5-ylmethyl)urea
CID 110895797

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-3-(1H-pyrazol-5-ylmethyl)urea?
The IUPAC name of 1-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-3-(1H-pyrazol-5-ylmethyl)urea (CID 111454611) is 1-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-3-(1H-pyrazol-5-ylmethyl)urea.
What is the SMILES notation for 1-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-3-(1H-pyrazol-5-ylmethyl)urea?
The canonical SMILES for 1-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-3-(1H-pyrazol-5-ylmethyl)urea is O=C(NCc1ccn[nH]1)NCC(O)c1c(Cl)cccc1Cl.
What is the InChIKey of 1-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-3-(1H-pyrazol-5-ylmethyl)urea?
The InChIKey is NHBBZDXSPDTJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N4O2/c14-9-2-1-3-10(15)12(9)11(20)7-17-13(21)16-6-8-4-5-18-19-8/h1-5,11,20H,6-7H2,(H,18,19)(H2,16,17,21).
What are the key properties of 1-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-3-(1H-pyrazol-5-ylmethyl)urea?
1-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-3-(1H-pyrazol-5-ylmethyl)urea has a molecular weight of 329.19 g/mol, XLogP of 2.25, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-3-(1H-pyrazol-5-ylmethyl)urea is sourced from PubChem (CID 111454611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).