N-[5-(3,5-dichlorophenyl)-1H-pyrazol-3-yl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide

C19H15Cl2N5O2S — CID 60620776

IUPACN-[5-(3,5-dichlorophenyl)-1H-pyrazol-3-yl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide
SMILESCn1ccnc1SCc1ccc(C(=O)Nc2cc(-c3cc(Cl)cc(Cl)c3)[nH]n2)o1
InChIInChI=1S/C19H15Cl2N5O2S/c1-26-5-4-22-19(26)29-10-14-2-3-16(28-14)18(27)23-17-9-15(24-25-17)11-6-12(20)8-13(21)7-11/h2-9H,10H2,1H3,(H2,23,24,25,27)
InChIKeyLHVYUCSWSGLXHL-UHFFFAOYSA-N
MW448.34 g/mol
LogP5.25
Rot. Bonds6

About N-[5-(3,5-dichlorophenyl)-1H-pyrazol-3-yl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide

N-[5-(3,5-dichlorophenyl)-1H-pyrazol-3-yl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide (PubChem CID 60620776) has the molecular formula C19H15Cl2N5O2S and a molecular weight of 448.34 g/mol. Its IUPAC name is N-[5-(3,5-dichlorophenyl)-1H-pyrazol-3-yl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[5-(3,5-dichlorophenyl)-1H-pyrazol-3-yl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide
PubChem CID60620776
Molecular FormulaC19H15Cl2N5O2S
Molecular Weight448.34 g/mol
Exact Mass447.03
IUPAC NameN-[5-(3,5-dichlorophenyl)-1H-pyrazol-3-yl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide
SMILESCn1ccnc1SCc1ccc(C(=O)Nc2cc(-c3cc(Cl)cc(Cl)c3)[nH]n2)o1
InChIInChI=1S/C19H15Cl2N5O2S/c1-26-5-4-22-19(26)29-10-14-2-3-16(28-14)18(27)23-17-9-15(24-25-17)11-6-12(20)8-13(21)7-11/h2-9H,10H2,1H3,(H2,23,24,25,27)
InChIKeyLHVYUCSWSGLXHL-UHFFFAOYSA-N
XLogP5.25
TPSA88.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.34
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3,5-dichlorophenyl)-1H-pyrazol-3-yl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide?
The IUPAC name of N-[5-(3,5-dichlorophenyl)-1H-pyrazol-3-yl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide (CID 60620776) is N-[5-(3,5-dichlorophenyl)-1H-pyrazol-3-yl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide.
What is the SMILES notation for N-[5-(3,5-dichlorophenyl)-1H-pyrazol-3-yl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide?
The canonical SMILES for N-[5-(3,5-dichlorophenyl)-1H-pyrazol-3-yl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide is Cn1ccnc1SCc1ccc(C(=O)Nc2cc(-c3cc(Cl)cc(Cl)c3)[nH]n2)o1.
What is the InChIKey of N-[5-(3,5-dichlorophenyl)-1H-pyrazol-3-yl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide?
The InChIKey is LHVYUCSWSGLXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2N5O2S/c1-26-5-4-22-19(26)29-10-14-2-3-16(28-14)18(27)23-17-9-15(24-25-17)11-6-12(20)8-13(21)7-11/h2-9H,10H2,1H3,(H2,23,24,25,27).
What are the key properties of N-[5-(3,5-dichlorophenyl)-1H-pyrazol-3-yl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide?
N-[5-(3,5-dichlorophenyl)-1H-pyrazol-3-yl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide has a molecular weight of 448.34 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,5-dichlorophenyl)-1H-pyrazol-3-yl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide is sourced from PubChem (CID 60620776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).