[5-(3-chlorophenoxy)-4-ethyl-1-propan-2-ylpyrazol-3-yl]methylurea

C16H21ClN4O2 — CID 58907110

IUPAC[5-(3-chlorophenoxy)-4-ethyl-1-propan-2-ylpyrazol-3-yl]methylurea
SMILESCCc1c(CNC(N)=O)nn(C(C)C)c1Oc1cccc(Cl)c1
InChIInChI=1S/C16H21ClN4O2/c1-4-13-14(9-19-16(18)22)20-21(10(2)3)15(13)23-12-7-5-6-11(17)8-12/h5-8,10H,4,9H2,1-3H3,(H3,18,19,22)
InChIKeySVHVXDWCEIKIAT-UHFFFAOYSA-N
MW336.82 g/mol
LogP3.64
Rot. Bonds6

About [5-(3-chlorophenoxy)-4-ethyl-1-propan-2-ylpyrazol-3-yl]methylurea

[5-(3-chlorophenoxy)-4-ethyl-1-propan-2-ylpyrazol-3-yl]methylurea (PubChem CID 58907110) has the molecular formula C16H21ClN4O2 and a molecular weight of 336.82 g/mol. Its IUPAC name is [5-(3-chlorophenoxy)-4-ethyl-1-propan-2-ylpyrazol-3-yl]methylurea.

Molecular Properties

Compound Name[5-(3-chlorophenoxy)-4-ethyl-1-propan-2-ylpyrazol-3-yl]methylurea
PubChem CID58907110
Molecular FormulaC16H21ClN4O2
Molecular Weight336.82 g/mol
Exact Mass336.14
IUPAC Name[5-(3-chlorophenoxy)-4-ethyl-1-propan-2-ylpyrazol-3-yl]methylurea
SMILESCCc1c(CNC(N)=O)nn(C(C)C)c1Oc1cccc(Cl)c1
InChIInChI=1S/C16H21ClN4O2/c1-4-13-14(9-19-16(18)22)20-21(10(2)3)15(13)23-12-7-5-6-11(17)8-12/h5-8,10H,4,9H2,1-3H3,(H3,18,19,22)
InChIKeySVHVXDWCEIKIAT-UHFFFAOYSA-N
XLogP3.64
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(3-chlorophenoxy)-4-ethyl-1-methylpyrazol-3-yl]methanol
CID 58907199
3-chloro-5-[4-ethyl-5-(hydroxymethyl)-2-propan-2-ylpyrazol-3-yl]oxybenzonitrile
CID 58907201
5-[[5-(3,5-dichlorophenoxy)-4-ethyl-1-propan-2-ylpyrazol-3-yl]methyl]-2H-tetrazole
CID 58907117
[4-ethyl-3-[3-(iodomethyl)phenoxy]-1H-pyrazol-5-yl]methylurea
CID 89346794
2-[[(2R)-2-(3-chlorophenoxy)propanoyl]amino]-4-ethyl-5-methylthiophene-3-carboxamide
CID 1370889
(2R)-2-(3-chlorophenoxy)-N-[2-[[(2R)-2-(3-chlorophenoxy)propanoyl]amino]ethyl]propanamide
CID 2165550
(2S)-2-(3-chlorophenoxy)-N,N-diethylpropanamide
CID 40538344
2-(3-chlorophenoxy)-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]propanamide
CID 121122668
1-[5-(3-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]propan-2-amine
CID 170891001
(3-chlorophenyl) 2-methylpentanoate
CID 78777176
(3-chlorophenyl) 2-bromopropanoate
CID 87059196
(2R)-2-[3-(3-chlorophenoxy)azetidin-1-yl]-N-ethylpropanamide
CID 124851882

Frequently Asked Questions

What is the IUPAC name of [5-(3-chlorophenoxy)-4-ethyl-1-propan-2-ylpyrazol-3-yl]methylurea?
The IUPAC name of [5-(3-chlorophenoxy)-4-ethyl-1-propan-2-ylpyrazol-3-yl]methylurea (CID 58907110) is [5-(3-chlorophenoxy)-4-ethyl-1-propan-2-ylpyrazol-3-yl]methylurea.
What is the SMILES notation for [5-(3-chlorophenoxy)-4-ethyl-1-propan-2-ylpyrazol-3-yl]methylurea?
The canonical SMILES for [5-(3-chlorophenoxy)-4-ethyl-1-propan-2-ylpyrazol-3-yl]methylurea is CCc1c(CNC(N)=O)nn(C(C)C)c1Oc1cccc(Cl)c1.
What is the InChIKey of [5-(3-chlorophenoxy)-4-ethyl-1-propan-2-ylpyrazol-3-yl]methylurea?
The InChIKey is SVHVXDWCEIKIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O2/c1-4-13-14(9-19-16(18)22)20-21(10(2)3)15(13)23-12-7-5-6-11(17)8-12/h5-8,10H,4,9H2,1-3H3,(H3,18,19,22).
What are the key properties of [5-(3-chlorophenoxy)-4-ethyl-1-propan-2-ylpyrazol-3-yl]methylurea?
[5-(3-chlorophenoxy)-4-ethyl-1-propan-2-ylpyrazol-3-yl]methylurea has a molecular weight of 336.82 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-chlorophenoxy)-4-ethyl-1-propan-2-ylpyrazol-3-yl]methylurea is sourced from PubChem (CID 58907110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).