[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate

C22H20ClN3O3 — CID 7842147

IUPAC[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
SMILESC[C@@H](OC(=O)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)NC1CC1
InChIInChI=1S/C22H20ClN3O3/c1-14(21(27)24-17-11-12-17)29-22(28)19-13-26(18-5-3-2-4-6-18)25-20(19)15-7-9-16(23)10-8-15/h2-10,13-14,17H,11-12H2,1H3,(H,24,27)/t14-/m1/s1
InChIKeyRRIYPAHMBIVILL-CQSZACIVSA-N
MW409.87 g/mol
LogP4.02
Rot. Bonds6

About [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate

[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate (PubChem CID 7842147) has the molecular formula C22H20ClN3O3 and a molecular weight of 409.87 g/mol. Its IUPAC name is [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
PubChem CID7842147
Molecular FormulaC22H20ClN3O3
Molecular Weight409.87 g/mol
Exact Mass409.12
IUPAC Name[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
SMILESC[C@@H](OC(=O)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)NC1CC1
InChIInChI=1S/C22H20ClN3O3/c1-14(21(27)24-17-11-12-17)29-22(28)19-13-26(18-5-3-2-4-6-18)25-20(19)15-7-9-16(23)10-8-15/h2-10,13-14,17H,11-12H2,1H3,(H,24,27)/t14-/m1/s1
InChIKeyRRIYPAHMBIVILL-CQSZACIVSA-N
XLogP4.02
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
CID 16531032
[(1S)-1-cyanoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
CID 8820486
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-4-carboxylate
CID 16531009
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-4-carboxylate
CID 2580677
N-cyclopropyl-3-(4-ethylphenyl)-1-phenylpyrazole-4-carboxamide
CID 9210094
[2-(cyclopropylamino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
CID 2580715
[2-(cyclopropylamino)-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
CID 41475897
[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-4-carboxylate
CID 26057235
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 8820503
[1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 1-phenyl-3-pyridin-3-ylpyrazole-4-carboxylate
CID 4238806
3-(4-chlorophenyl)-N-(1-methoxypropan-2-yl)-1-phenylpyrazole-4-carboxamide
CID 42988922
4-[(1,3-diphenylpyrazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 119229120

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate (CID 7842147) is [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate is C[C@@H](OC(=O)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)NC1CC1.
What is the InChIKey of [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate?
The InChIKey is RRIYPAHMBIVILL-CQSZACIVSA-N. The full InChI is InChI=1S/C22H20ClN3O3/c1-14(21(27)24-17-11-12-17)29-22(28)19-13-26(18-5-3-2-4-6-18)25-20(19)15-7-9-16(23)10-8-15/h2-10,13-14,17H,11-12H2,1H3,(H,24,27)/t14-/m1/s1.
What are the key properties of [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate?
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate has a molecular weight of 409.87 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 7842147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).