[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate

C22H24ClN3O3 — CID 7978602

IUPAC[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCCCCn1nc(C)c(C(=O)O[C@@H](C)C(=O)Nc2ccc3ccccc3c2)c1Cl
InChIInChI=1S/C22H24ClN3O3/c1-4-5-12-26-20(23)19(14(2)25-26)22(28)29-15(3)21(27)24-18-11-10-16-8-6-7-9-17(16)13-18/h6-11,13,15H,4-5,12H2,1-3H3,(H,24,27)/t15-/m0/s1
InChIKeyAXHSAPBNGGQLQN-HNNXBMFYSA-N
MW413.91 g/mol
LogP4.98
Rot. Bonds7

About [(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate

[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate (PubChem CID 7978602) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is [(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
PubChem CID7978602
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC Name[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCCCCn1nc(C)c(C(=O)O[C@@H](C)C(=O)Nc2ccc3ccccc3c2)c1Cl
InChIInChI=1S/C22H24ClN3O3/c1-4-5-12-26-20(23)19(14(2)25-26)22(28)29-15(3)21(27)24-18-11-10-16-8-6-7-9-17(16)13-18/h6-11,13,15H,4-5,12H2,1-3H3,(H,24,27)/t15-/m0/s1
InChIKeyAXHSAPBNGGQLQN-HNNXBMFYSA-N
XLogP4.98
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate with MolForge

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Related Compounds

[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7978584
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 8986946
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7978593
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7978547
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 8987070
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 7904217
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7978628
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 4828798
[2-(4-acetamidophenyl)-2-oxoethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7978522
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7954734
[(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 25347081
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 7972159

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate?
The IUPAC name of [(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate (CID 7978602) is [(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for [(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate?
The canonical SMILES for [(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate is CCCCn1nc(C)c(C(=O)O[C@@H](C)C(=O)Nc2ccc3ccccc3c2)c1Cl.
What is the InChIKey of [(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate?
The InChIKey is AXHSAPBNGGQLQN-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H24ClN3O3/c1-4-5-12-26-20(23)19(14(2)25-26)22(28)29-15(3)21(27)24-18-11-10-16-8-6-7-9-17(16)13-18/h6-11,13,15H,4-5,12H2,1-3H3,(H,24,27)/t15-/m0/s1.
What are the key properties of [(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate?
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate has a molecular weight of 413.91 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 7978602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).