1-[2-(4-aminopyrazol-1-yl)ethyl]-3-(3-chloro-4-methylphenyl)urea

C13H16ClN5O — CID 115319940

IUPAC1-[2-(4-aminopyrazol-1-yl)ethyl]-3-(3-chloro-4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NCCn2cc(N)cn2)cc1Cl
InChIInChI=1S/C13H16ClN5O/c1-9-2-3-11(6-12(9)14)18-13(20)16-4-5-19-8-10(15)7-17-19/h2-3,6-8H,4-5,15H2,1H3,(H2,16,18,20)
InChIKeyLWYYJETYVNLCEE-UHFFFAOYSA-N
MW293.76 g/mol
LogP2.25
Rot. Bonds4

About 1-[2-(4-aminopyrazol-1-yl)ethyl]-3-(3-chloro-4-methylphenyl)urea

1-[2-(4-aminopyrazol-1-yl)ethyl]-3-(3-chloro-4-methylphenyl)urea (PubChem CID 115319940) has the molecular formula C13H16ClN5O and a molecular weight of 293.76 g/mol. Its IUPAC name is 1-[2-(4-aminopyrazol-1-yl)ethyl]-3-(3-chloro-4-methylphenyl)urea.

Molecular Properties

Compound Name1-[2-(4-aminopyrazol-1-yl)ethyl]-3-(3-chloro-4-methylphenyl)urea
PubChem CID115319940
Molecular FormulaC13H16ClN5O
Molecular Weight293.76 g/mol
Exact Mass293.10
IUPAC Name1-[2-(4-aminopyrazol-1-yl)ethyl]-3-(3-chloro-4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NCCn2cc(N)cn2)cc1Cl
InChIInChI=1S/C13H16ClN5O/c1-9-2-3-11(6-12(9)14)18-13(20)16-4-5-19-8-10(15)7-17-19/h2-3,6-8H,4-5,15H2,1H3,(H2,16,18,20)
InChIKeyLWYYJETYVNLCEE-UHFFFAOYSA-N
XLogP2.25
TPSA84.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.76
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chloro-4-methylphenyl)-3-(2-morpholin-4-ylethyl)urea
CID 3579443
1-(3-chloro-4-methylphenyl)-3-(3-oxobutyl)urea
CID 108894961
N-[2-(4-aminopyrazol-1-yl)ethyl]-2-(3,4-dichlorophenyl)acetamide
CID 115319574
N-[2-(4-aminopyrazol-1-yl)ethyl]-3-chloropyridine-4-carboxamide
CID 113285917
1-(3-chloro-4-methylphenyl)-3-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]urea
CID 121074936
1-(2-amino-2-sulfanylideneethyl)-3-(3-chloro-4-methylphenyl)urea
CID 61127307
1-(2-aminopropyl)-3-(3-chloro-4-methylphenyl)urea
CID 63733150
1-[2-[bis[2-[(3-chloro-4-methylphenyl)carbamoylamino]ethyl]amino]ethyl]-3-(3-chloro-4,5-dimethylphenyl)urea
CID 139204881
1-(3-chloro-4-methylphenyl)-3-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]urea
CID 2956043
7-[(3-chloro-4-methylphenyl)carbamoylamino]heptanoic acid
CID 43515072
1-[2-(2-bromophenyl)ethyl]-3-(3-chloro-4-methylphenyl)urea
CID 108900450
2-(4-aminopyrazol-1-yl)-N-(3-chloro-4-cyanophenyl)acetamide
CID 43445480

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-aminopyrazol-1-yl)ethyl]-3-(3-chloro-4-methylphenyl)urea?
The IUPAC name of 1-[2-(4-aminopyrazol-1-yl)ethyl]-3-(3-chloro-4-methylphenyl)urea (CID 115319940) is 1-[2-(4-aminopyrazol-1-yl)ethyl]-3-(3-chloro-4-methylphenyl)urea.
What is the SMILES notation for 1-[2-(4-aminopyrazol-1-yl)ethyl]-3-(3-chloro-4-methylphenyl)urea?
The canonical SMILES for 1-[2-(4-aminopyrazol-1-yl)ethyl]-3-(3-chloro-4-methylphenyl)urea is Cc1ccc(NC(=O)NCCn2cc(N)cn2)cc1Cl.
What is the InChIKey of 1-[2-(4-aminopyrazol-1-yl)ethyl]-3-(3-chloro-4-methylphenyl)urea?
The InChIKey is LWYYJETYVNLCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5O/c1-9-2-3-11(6-12(9)14)18-13(20)16-4-5-19-8-10(15)7-17-19/h2-3,6-8H,4-5,15H2,1H3,(H2,16,18,20).
What are the key properties of 1-[2-(4-aminopyrazol-1-yl)ethyl]-3-(3-chloro-4-methylphenyl)urea?
1-[2-(4-aminopyrazol-1-yl)ethyl]-3-(3-chloro-4-methylphenyl)urea has a molecular weight of 293.76 g/mol, XLogP of 2.25, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-aminopyrazol-1-yl)ethyl]-3-(3-chloro-4-methylphenyl)urea is sourced from PubChem (CID 115319940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).