propan-2-yl 4-[[(3S,5S)-3,5-dimethyladamantane-1-carbonyl]amino]-1-ethylpyrazole-3-carboxylate

C22H33N3O3 — CID 98291506

IUPACpropan-2-yl 4-[[(3S,5S)-3,5-dimethyladamantane-1-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
SMILESCCn1cc(NC(=O)C23CC4C[C@](C)(C2)C[C@](C)(C4)C3)c(C(=O)OC(C)C)n1
InChIInChI=1S/C22H33N3O3/c1-6-25-10-16(17(24-25)18(26)28-14(2)3)23-19(27)22-9-15-7-20(4,12-22)11-21(5,8-15)13-22/h10,14-15H,6-9,11-13H2,1-5H3,(H,23,27)/t15?,20-,21-,22?/m0/s1
InChIKeyLVAJPOBAUKELCL-QZDDBKFASA-N
MW387.52 g/mol
LogP4.40
Rot. Bonds5

About propan-2-yl 4-[[(3S,5S)-3,5-dimethyladamantane-1-carbonyl]amino]-1-ethylpyrazole-3-carboxylate

propan-2-yl 4-[[(3S,5S)-3,5-dimethyladamantane-1-carbonyl]amino]-1-ethylpyrazole-3-carboxylate (PubChem CID 98291506) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is propan-2-yl 4-[[(3S,5S)-3,5-dimethyladamantane-1-carbonyl]amino]-1-ethylpyrazole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[(3S,5S)-3,5-dimethyladamantane-1-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
PubChem CID98291506
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Namepropan-2-yl 4-[[(3S,5S)-3,5-dimethyladamantane-1-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
SMILESCCn1cc(NC(=O)C23CC4C[C@](C)(C2)C[C@](C)(C4)C3)c(C(=O)OC(C)C)n1
InChIInChI=1S/C22H33N3O3/c1-6-25-10-16(17(24-25)18(26)28-14(2)3)23-19(27)22-9-15-7-20(4,12-22)11-21(5,8-15)13-22/h10,14-15H,6-9,11-13H2,1-5H3,(H,23,27)/t15?,20-,21-,22?/m0/s1
InChIKeyLVAJPOBAUKELCL-QZDDBKFASA-N
XLogP4.40
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze propan-2-yl 4-[[(3S,5S)-3,5-dimethyladamantane-1-carbonyl]amino]-1-ethylpyrazole-3-carboxylate 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 propan-2-yl 4-[[(3S,5S)-3,5-dimethyladamantane-1-carbonyl]amino]-1-ethylpyrazole-3-carboxylate?
The IUPAC name of propan-2-yl 4-[[(3S,5S)-3,5-dimethyladamantane-1-carbonyl]amino]-1-ethylpyrazole-3-carboxylate (CID 98291506) is propan-2-yl 4-[[(3S,5S)-3,5-dimethyladamantane-1-carbonyl]amino]-1-ethylpyrazole-3-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[(3S,5S)-3,5-dimethyladamantane-1-carbonyl]amino]-1-ethylpyrazole-3-carboxylate?
The canonical SMILES for propan-2-yl 4-[[(3S,5S)-3,5-dimethyladamantane-1-carbonyl]amino]-1-ethylpyrazole-3-carboxylate is CCn1cc(NC(=O)C23CC4C[C@](C)(C2)C[C@](C)(C4)C3)c(C(=O)OC(C)C)n1.
What is the InChIKey of propan-2-yl 4-[[(3S,5S)-3,5-dimethyladamantane-1-carbonyl]amino]-1-ethylpyrazole-3-carboxylate?
The InChIKey is LVAJPOBAUKELCL-QZDDBKFASA-N. The full InChI is InChI=1S/C22H33N3O3/c1-6-25-10-16(17(24-25)18(26)28-14(2)3)23-19(27)22-9-15-7-20(4,12-22)11-21(5,8-15)13-22/h10,14-15H,6-9,11-13H2,1-5H3,(H,23,27)/t15?,20-,21-,22?/m0/s1.
What are the key properties of propan-2-yl 4-[[(3S,5S)-3,5-dimethyladamantane-1-carbonyl]amino]-1-ethylpyrazole-3-carboxylate?
propan-2-yl 4-[[(3S,5S)-3,5-dimethyladamantane-1-carbonyl]amino]-1-ethylpyrazole-3-carboxylate has a molecular weight of 387.52 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[(3S,5S)-3,5-dimethyladamantane-1-carbonyl]amino]-1-ethylpyrazole-3-carboxylate is sourced from PubChem (CID 98291506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).