methyl 5-[[4-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]pyrazol-1-yl]methyl]furan-2-carboxylate

C16H14ClN5O4S — CID 3418416

IUPACmethyl 5-[[4-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]pyrazol-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(Cn2cc(NC(=O)c3nc(SC)ncc3Cl)cn2)o1
InChIInChI=1S/C16H14ClN5O4S/c1-25-15(24)12-4-3-10(26-12)8-22-7-9(5-19-22)20-14(23)13-11(17)6-18-16(21-13)27-2/h3-7H,8H2,1-2H3,(H,20,23)
InChIKeyDXKDCJHBYRAKGC-UHFFFAOYSA-N
MW407.84 g/mol
LogP2.73
Rot. Bonds6

About methyl 5-[[4-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]pyrazol-1-yl]methyl]furan-2-carboxylate

methyl 5-[[4-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]pyrazol-1-yl]methyl]furan-2-carboxylate (PubChem CID 3418416) has the molecular formula C16H14ClN5O4S and a molecular weight of 407.84 g/mol. Its IUPAC name is methyl 5-[[4-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]pyrazol-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]pyrazol-1-yl]methyl]furan-2-carboxylate
PubChem CID3418416
Molecular FormulaC16H14ClN5O4S
Molecular Weight407.84 g/mol
Exact Mass407.05
IUPAC Namemethyl 5-[[4-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]pyrazol-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(Cn2cc(NC(=O)c3nc(SC)ncc3Cl)cn2)o1
InChIInChI=1S/C16H14ClN5O4S/c1-25-15(24)12-4-3-10(26-12)8-22-7-9(5-19-22)20-14(23)13-11(17)6-18-16(21-13)27-2/h3-7H,8H2,1-2H3,(H,20,23)
InChIKeyDXKDCJHBYRAKGC-UHFFFAOYSA-N
XLogP2.73
TPSA112.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.84
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 5-[[4-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]pyrazol-1-yl]methyl]furan-2-carboxylate with MolForge

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Related Compounds

methyl 5-[[4-[(5-methyl-2-phenyltriazole-4-carbonyl)amino]pyrazol-1-yl]methyl]furan-2-carboxylate
CID 3418419
methyl 5-[[4-[(2-chloro-3,4-dimethoxybenzoyl)amino]pyrazol-1-yl]methyl]furan-2-carboxylate
CID 3422017
methyl 5-[[4-[(4-methoxythiophene-3-carbonyl)amino]pyrazol-1-yl]methyl]furan-2-carboxylate
CID 3762041
methyl 5-[[4-[(4-bromo-1-ethyl-3-methylpyrazole-5-carbonyl)amino]pyrazol-1-yl]methyl]furan-2-carboxylate
CID 3418415
methyl 5-[[4-[[(2R)-2-acetyloxy-2-phenylacetyl]amino]pyrazol-1-yl]methyl]furan-2-carboxylate
CID 74225855
methyl 5-[(4-bromopyrazol-1-yl)methyl]furan-2-carboxylate
CID 920228
methyl 5-[[4-(2-benzylsulfanylpropanoylamino)pyrazol-1-yl]methyl]furan-2-carboxylate
CID 3316572
N-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-4-yl]-5-(4-methoxyphenyl)-1,3-oxazole-4-carboxamide
CID 42646541
methyl 4-[[5-[[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]carbamoyl]furan-2-yl]methoxy]benzoate
CID 19449147
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-[(4-methoxyphenoxy)methyl]furan-2-carboxamide
CID 19410019
methyl 4-[[5-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]furan-2-yl]methoxy]benzoate
CID 19336047
methyl 2-[[4-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]pyrazol-1-yl]methyl]benzoate
CID 19402390

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]pyrazol-1-yl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[4-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]pyrazol-1-yl]methyl]furan-2-carboxylate (CID 3418416) is methyl 5-[[4-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]pyrazol-1-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]pyrazol-1-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[4-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]pyrazol-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(Cn2cc(NC(=O)c3nc(SC)ncc3Cl)cn2)o1.
What is the InChIKey of methyl 5-[[4-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]pyrazol-1-yl]methyl]furan-2-carboxylate?
The InChIKey is DXKDCJHBYRAKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O4S/c1-25-15(24)12-4-3-10(26-12)8-22-7-9(5-19-22)20-14(23)13-11(17)6-18-16(21-13)27-2/h3-7H,8H2,1-2H3,(H,20,23).
What are the key properties of methyl 5-[[4-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]pyrazol-1-yl]methyl]furan-2-carboxylate?
methyl 5-[[4-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]pyrazol-1-yl]methyl]furan-2-carboxylate has a molecular weight of 407.84 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]pyrazol-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 3418416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).