1-(1H-pyrazol-5-yl)ethyl 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate

C16H15ClN4O2 — CID 51129185

IUPAC1-(1H-pyrazol-5-yl)ethyl 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccccc2)c(Cl)c1C(=O)OC(C)c1ccn[nH]1
InChIInChI=1S/C16H15ClN4O2/c1-10-14(16(22)23-11(2)13-8-9-18-19-13)15(17)21(20-10)12-6-4-3-5-7-12/h3-9,11H,1-2H3,(H,18,19)
InChIKeyQYBXBDQCAMCYBE-UHFFFAOYSA-N
MW330.78 g/mol
LogP3.48
Rot. Bonds4

About 1-(1H-pyrazol-5-yl)ethyl 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate

1-(1H-pyrazol-5-yl)ethyl 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate (PubChem CID 51129185) has the molecular formula C16H15ClN4O2 and a molecular weight of 330.78 g/mol. Its IUPAC name is 1-(1H-pyrazol-5-yl)ethyl 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name1-(1H-pyrazol-5-yl)ethyl 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
PubChem CID51129185
Molecular FormulaC16H15ClN4O2
Molecular Weight330.78 g/mol
Exact Mass330.09
IUPAC Name1-(1H-pyrazol-5-yl)ethyl 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccccc2)c(Cl)c1C(=O)OC(C)c1ccn[nH]1
InChIInChI=1S/C16H15ClN4O2/c1-10-14(16(22)23-11(2)13-8-9-18-19-13)15(17)21(20-10)12-6-4-3-5-7-12/h3-9,11H,1-2H3,(H,18,19)
InChIKeyQYBXBDQCAMCYBE-UHFFFAOYSA-N
XLogP3.48
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.78
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8576178
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8575895
[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 46623746
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8739278
(2R)-2-[(5-chloro-3-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid
CID 91645010
[(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 25347081
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 42976931
5-chloro-3-methyl-N-[(2S)-6-methylheptan-2-yl]-1-phenylpyrazole-4-carboxamide
CID 2569570
[2-(4-chlorophenyl)-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8576220
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 7557537
(2-methoxyphenyl)methyl 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8576204
N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 920401

Frequently Asked Questions

What is the IUPAC name of 1-(1H-pyrazol-5-yl)ethyl 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of 1-(1H-pyrazol-5-yl)ethyl 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate (CID 51129185) is 1-(1H-pyrazol-5-yl)ethyl 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for 1-(1H-pyrazol-5-yl)ethyl 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for 1-(1H-pyrazol-5-yl)ethyl 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate is Cc1nn(-c2ccccc2)c(Cl)c1C(=O)OC(C)c1ccn[nH]1.
What is the InChIKey of 1-(1H-pyrazol-5-yl)ethyl 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is QYBXBDQCAMCYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O2/c1-10-14(16(22)23-11(2)13-8-9-18-19-13)15(17)21(20-10)12-6-4-3-5-7-12/h3-9,11H,1-2H3,(H,18,19).
What are the key properties of 1-(1H-pyrazol-5-yl)ethyl 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate?
1-(1H-pyrazol-5-yl)ethyl 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate has a molecular weight of 330.78 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-pyrazol-5-yl)ethyl 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 51129185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).