1-(2-chloroethyl)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]urea

C12H16ClN5O2 — CID 57422492

IUPAC1-(2-chloroethyl)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]urea
SMILESCc1noc(C)c1Cn1cc(NC(=O)NCCCl)cn1
InChIInChI=1S/C12H16ClN5O2/c1-8-11(9(2)20-17-8)7-18-6-10(5-15-18)16-12(19)14-4-3-13/h5-6H,3-4,7H2,1-2H3,(H2,14,16,19)
InChIKeyYUAXQHPFPGVABU-UHFFFAOYSA-N
MW297.75 g/mol
LogP1.90
Rot. Bonds5

About 1-(2-chloroethyl)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]urea

1-(2-chloroethyl)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]urea (PubChem CID 57422492) has the molecular formula C12H16ClN5O2 and a molecular weight of 297.75 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]urea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]urea
PubChem CID57422492
Molecular FormulaC12H16ClN5O2
Molecular Weight297.75 g/mol
Exact Mass297.10
IUPAC Name1-(2-chloroethyl)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]urea
SMILESCc1noc(C)c1Cn1cc(NC(=O)NCCCl)cn1
InChIInChI=1S/C12H16ClN5O2/c1-8-11(9(2)20-17-8)7-18-6-10(5-15-18)16-12(19)14-4-3-13/h5-6H,3-4,7H2,1-2H3,(H2,14,16,19)
InChIKeyYUAXQHPFPGVABU-UHFFFAOYSA-N
XLogP1.90
TPSA84.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.75
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]cyclohexanecarboxamide
CID 57422291
N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2-methylbenzamide
CID 58409595
N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2-hydroxybenzamide
CID 155567505
N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2-sulfanylidene-1,3-thiazolidine-4-carboxamide
CID 4645676
N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,5-dimethyl-3,4-dihydropyrazole-3-carboxamide
CID 70646299
N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5-methylsulfanylthiophene-2-carboxamide
CID 3760889
N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2-(2-methoxyphenyl)acetamide
CID 57422281
3-chloro-N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-4-methylsulfinylthiophene-2-carboxamide
CID 143767285
(E)-3-(2,4-dimethoxypyrimidin-5-yl)-N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]prop-2-enamide
CID 74225105
N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 3485366
(E)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]prop-2-enoic acid
CID 122240811
1-(2,3-dihydro-1H-inden-2-yl)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 4626703

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]urea?
The IUPAC name of 1-(2-chloroethyl)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]urea (CID 57422492) is 1-(2-chloroethyl)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]urea.
What is the SMILES notation for 1-(2-chloroethyl)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]urea?
The canonical SMILES for 1-(2-chloroethyl)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]urea is Cc1noc(C)c1Cn1cc(NC(=O)NCCCl)cn1.
What is the InChIKey of 1-(2-chloroethyl)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]urea?
The InChIKey is YUAXQHPFPGVABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN5O2/c1-8-11(9(2)20-17-8)7-18-6-10(5-15-18)16-12(19)14-4-3-13/h5-6H,3-4,7H2,1-2H3,(H2,14,16,19).
What are the key properties of 1-(2-chloroethyl)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]urea?
1-(2-chloroethyl)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]urea has a molecular weight of 297.75 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]urea is sourced from PubChem (CID 57422492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).