benzyl (2S)-2-[(5-chloro-1-propan-2-ylpyrazole-4-carbonyl)amino]-3,3-dimethylbutanoate

C20H26ClN3O3 — CID 138037548

IUPACbenzyl (2S)-2-[(5-chloro-1-propan-2-ylpyrazole-4-carbonyl)amino]-3,3-dimethylbutanoate
SMILESCC(C)n1ncc(C(=O)N[C@H](C(=O)OCc2ccccc2)C(C)(C)C)c1Cl
InChIInChI=1S/C20H26ClN3O3/c1-13(2)24-17(21)15(11-22-24)18(25)23-16(20(3,4)5)19(26)27-12-14-9-7-6-8-10-14/h6-11,13,16H,12H2,1-5H3,(H,23,25)/t16-/m1/s1
InChIKeySRILXFJHMFONFP-MRXNPFEDSA-N
MW391.90 g/mol
LogP4.01
Rot. Bonds6

About benzyl (2S)-2-[(5-chloro-1-propan-2-ylpyrazole-4-carbonyl)amino]-3,3-dimethylbutanoate

benzyl (2S)-2-[(5-chloro-1-propan-2-ylpyrazole-4-carbonyl)amino]-3,3-dimethylbutanoate (PubChem CID 138037548) has the molecular formula C20H26ClN3O3 and a molecular weight of 391.90 g/mol. Its IUPAC name is benzyl (2S)-2-[(5-chloro-1-propan-2-ylpyrazole-4-carbonyl)amino]-3,3-dimethylbutanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(5-chloro-1-propan-2-ylpyrazole-4-carbonyl)amino]-3,3-dimethylbutanoate
PubChem CID138037548
Molecular FormulaC20H26ClN3O3
Molecular Weight391.90 g/mol
Exact Mass391.17
IUPAC Namebenzyl (2S)-2-[(5-chloro-1-propan-2-ylpyrazole-4-carbonyl)amino]-3,3-dimethylbutanoate
SMILESCC(C)n1ncc(C(=O)N[C@H](C(=O)OCc2ccccc2)C(C)(C)C)c1Cl
InChIInChI=1S/C20H26ClN3O3/c1-13(2)24-17(21)15(11-22-24)18(25)23-16(20(3,4)5)19(26)27-12-14-9-7-6-8-10-14/h6-11,13,16H,12H2,1-5H3,(H,23,25)/t16-/m1/s1
InChIKeySRILXFJHMFONFP-MRXNPFEDSA-N
XLogP4.01
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl (2S)-2-[(5-chloro-1-propan-2-ylpyrazole-4-carbonyl)amino]-3,3-dimethylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(5-chloro-1-propan-2-ylpyrazole-4-carbonyl)amino]-3,3-dimethylbutanoate?
The IUPAC name of benzyl (2S)-2-[(5-chloro-1-propan-2-ylpyrazole-4-carbonyl)amino]-3,3-dimethylbutanoate (CID 138037548) is benzyl (2S)-2-[(5-chloro-1-propan-2-ylpyrazole-4-carbonyl)amino]-3,3-dimethylbutanoate.
What is the SMILES notation for benzyl (2S)-2-[(5-chloro-1-propan-2-ylpyrazole-4-carbonyl)amino]-3,3-dimethylbutanoate?
The canonical SMILES for benzyl (2S)-2-[(5-chloro-1-propan-2-ylpyrazole-4-carbonyl)amino]-3,3-dimethylbutanoate is CC(C)n1ncc(C(=O)N[C@H](C(=O)OCc2ccccc2)C(C)(C)C)c1Cl.
What is the InChIKey of benzyl (2S)-2-[(5-chloro-1-propan-2-ylpyrazole-4-carbonyl)amino]-3,3-dimethylbutanoate?
The InChIKey is SRILXFJHMFONFP-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H26ClN3O3/c1-13(2)24-17(21)15(11-22-24)18(25)23-16(20(3,4)5)19(26)27-12-14-9-7-6-8-10-14/h6-11,13,16H,12H2,1-5H3,(H,23,25)/t16-/m1/s1.
What are the key properties of benzyl (2S)-2-[(5-chloro-1-propan-2-ylpyrazole-4-carbonyl)amino]-3,3-dimethylbutanoate?
benzyl (2S)-2-[(5-chloro-1-propan-2-ylpyrazole-4-carbonyl)amino]-3,3-dimethylbutanoate has a molecular weight of 391.90 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(5-chloro-1-propan-2-ylpyrazole-4-carbonyl)amino]-3,3-dimethylbutanoate is sourced from PubChem (CID 138037548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).