2-[[4-(3-chloroanilino)-1H-pyrazol-5-yl]amino]ethylurea

C12H15ClN6O — CID 57098049

IUPAC2-[[4-(3-chloroanilino)-1H-pyrazol-5-yl]amino]ethylurea
SMILESNC(=O)NCCNc1[nH]ncc1Nc1cccc(Cl)c1
InChIInChI=1S/C12H15ClN6O/c13-8-2-1-3-9(6-8)18-10-7-17-19-11(10)15-4-5-16-12(14)20/h1-3,6-7,18H,4-5H2,(H3,14,16,20)(H2,15,17,19)
InChIKeyCIQCHRYDOMHSST-UHFFFAOYSA-N
MW294.75 g/mol
LogP1.89
Rot. Bonds6

About 2-[[4-(3-chloroanilino)-1H-pyrazol-5-yl]amino]ethylurea

2-[[4-(3-chloroanilino)-1H-pyrazol-5-yl]amino]ethylurea (PubChem CID 57098049) has the molecular formula C12H15ClN6O and a molecular weight of 294.75 g/mol. Its IUPAC name is 2-[[4-(3-chloroanilino)-1H-pyrazol-5-yl]amino]ethylurea.

Molecular Properties

Compound Name2-[[4-(3-chloroanilino)-1H-pyrazol-5-yl]amino]ethylurea
PubChem CID57098049
Molecular FormulaC12H15ClN6O
Molecular Weight294.75 g/mol
Exact Mass294.10
IUPAC Name2-[[4-(3-chloroanilino)-1H-pyrazol-5-yl]amino]ethylurea
SMILESNC(=O)NCCNc1[nH]ncc1Nc1cccc(Cl)c1
InChIInChI=1S/C12H15ClN6O/c13-8-2-1-3-9(6-8)18-10-7-17-19-11(10)15-4-5-16-12(14)20/h1-3,6-7,18H,4-5H2,(H3,14,16,20)(H2,15,17,19)
InChIKeyCIQCHRYDOMHSST-UHFFFAOYSA-N
XLogP1.89
TPSA107.86 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.75
LogP ≤ 51.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[4-(3-chloroanilino)-1H-pyrazol-5-yl]amino]ethyl]benzamide
CID 57263599
4-N-(3-chlorophenyl)-1H-pyrazole-4,5-diamine
CID 57126804
N-[4-[[[4-(3-chloroanilino)-1H-pyrazol-5-yl]amino]methyl]phenyl]formamide
CID 57071330
N-[4-(3-chloroanilino)-1H-pyrazol-5-yl]methanesulfonamide
CID 57244208
ethyl N-[(2S)-1-[[4-(3-chloroanilino)-1H-pyrazol-5-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 56987114
4-[[[4-(3-chloroanilino)-1H-pyrazol-5-yl]amino]methyl]-2,6-dimethoxyphenol
CID 57166762
4-N-(3-chlorophenyl)-5-N-(4-iodophenyl)-1H-pyrazole-4,5-diamine
CID 57295767
2-(3-chlorophenyl)ethylurea
CID 127513466
N-[3-[4-(3-chloroanilino)-1H-pyrazol-5-yl]phenyl]propanamide
CID 57298787
benzyl N-[4-[4-(3-chloroanilino)-1H-pyrazol-5-yl]phenyl]carbamate
CID 57312044
6-(3-chloroanilino)-N-(3-methylbutyl)pyridazine-3-carboxamide
CID 109125292
N,N'-bis(3-chlorophenyl)ethane-1,2-diamine
CID 14274750

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chloroanilino)-1H-pyrazol-5-yl]amino]ethylurea?
The IUPAC name of 2-[[4-(3-chloroanilino)-1H-pyrazol-5-yl]amino]ethylurea (CID 57098049) is 2-[[4-(3-chloroanilino)-1H-pyrazol-5-yl]amino]ethylurea.
What is the SMILES notation for 2-[[4-(3-chloroanilino)-1H-pyrazol-5-yl]amino]ethylurea?
The canonical SMILES for 2-[[4-(3-chloroanilino)-1H-pyrazol-5-yl]amino]ethylurea is NC(=O)NCCNc1[nH]ncc1Nc1cccc(Cl)c1.
What is the InChIKey of 2-[[4-(3-chloroanilino)-1H-pyrazol-5-yl]amino]ethylurea?
The InChIKey is CIQCHRYDOMHSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN6O/c13-8-2-1-3-9(6-8)18-10-7-17-19-11(10)15-4-5-16-12(14)20/h1-3,6-7,18H,4-5H2,(H3,14,16,20)(H2,15,17,19).
What are the key properties of 2-[[4-(3-chloroanilino)-1H-pyrazol-5-yl]amino]ethylurea?
2-[[4-(3-chloroanilino)-1H-pyrazol-5-yl]amino]ethylurea has a molecular weight of 294.75 g/mol, XLogP of 1.89, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chloroanilino)-1H-pyrazol-5-yl]amino]ethylurea is sourced from PubChem (CID 57098049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).