propan-2-yl 4-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]benzoate

C21H22ClN3O4 — CID 2164602

IUPACpropan-2-yl 4-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]benzoate
SMILESCc1nn(Cc2ccc(C(=O)Nc3ccc(C(=O)OC(C)C)cc3)o2)c(C)c1Cl
InChIInChI=1S/C21H22ClN3O4/c1-12(2)28-21(27)15-5-7-16(8-6-15)23-20(26)18-10-9-17(29-18)11-25-14(4)19(22)13(3)24-25/h5-10,12H,11H2,1-4H3,(H,23,26)
InChIKeyIYBQADCFOWHEEK-UHFFFAOYSA-N
MW415.88 g/mol
LogP4.61
Rot. Bonds6

About propan-2-yl 4-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]benzoate

propan-2-yl 4-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]benzoate (PubChem CID 2164602) has the molecular formula C21H22ClN3O4 and a molecular weight of 415.88 g/mol. Its IUPAC name is propan-2-yl 4-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]benzoate
PubChem CID2164602
Molecular FormulaC21H22ClN3O4
Molecular Weight415.88 g/mol
Exact Mass415.13
IUPAC Namepropan-2-yl 4-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]benzoate
SMILESCc1nn(Cc2ccc(C(=O)Nc3ccc(C(=O)OC(C)C)cc3)o2)c(C)c1Cl
InChIInChI=1S/C21H22ClN3O4/c1-12(2)28-21(27)15-5-7-16(8-6-15)23-20(26)18-10-9-17(29-18)11-25-14(4)19(22)13(3)24-25/h5-10,12H,11H2,1-4H3,(H,23,26)
InChIKeyIYBQADCFOWHEEK-UHFFFAOYSA-N
XLogP4.61
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze propan-2-yl 4-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]benzoate with MolForge

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Related Compounds

Furan-2-carboxamide deriv., 7
CID 44236894
5-[(3,5-Dimethyl-1H-pyrazol-1-YL)methyl]-N-[(4-methylphenyl)methyl]furan-2-carboxamide
CID 20876955
5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(3-ethylphenyl)-2-furamide
CID 1224519
methyl 2-({5-[(4-chloro-1H-pyrazol-1-yl)methyl]-2-furoyl}amino)benzoate
CID 3153926
3-({5-[(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-2-furoyl}amino)-4-methylbenzoic acid
CID 4695206
5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(4-ethoxyphenyl)furan-2-carboxamide
CID 831746
(1-{4-[(5-Fluoro-3-methylbenzofuran-2-carbonyl)amino]benzyl}-3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 59054498
2-[1-[[4-(1-Benzofuran-2-carbonylamino)-2-chlorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 59054506
(1-{2-Fluoro-4-[(5-fluoro-3-methylbenzofuran-2-carbonyl)amino]benzyl}-3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 59054523
2-[1-[[4-[(5-Chloro-1-benzofuran-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 86766348
2-[1-[[4-[(5-Chloro-1-benzofuran-2-carbonyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 86766353
2-[1-[[4-(1-Benzofuran-2-carbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 86766358

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]benzoate?
The IUPAC name of propan-2-yl 4-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]benzoate (CID 2164602) is propan-2-yl 4-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]benzoate.
What is the SMILES notation for propan-2-yl 4-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]benzoate?
The canonical SMILES for propan-2-yl 4-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]benzoate is Cc1nn(Cc2ccc(C(=O)Nc3ccc(C(=O)OC(C)C)cc3)o2)c(C)c1Cl.
What is the InChIKey of propan-2-yl 4-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]benzoate?
The InChIKey is IYBQADCFOWHEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4/c1-12(2)28-21(27)15-5-7-16(8-6-15)23-20(26)18-10-9-17(29-18)11-25-14(4)19(22)13(3)24-25/h5-10,12H,11H2,1-4H3,(H,23,26).
What are the key properties of propan-2-yl 4-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]benzoate?
propan-2-yl 4-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]benzoate has a molecular weight of 415.88 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]benzoate is sourced from PubChem (CID 2164602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).