[3-(1-benzyl-2H-pyridin-3-yl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-1-yl]-(furan-2-yl)methanone

C25H21ClN4O2S — CID 150252826

IUPAC[3-(1-benzyl-2H-pyridin-3-yl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-1-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)n1nc(C2=CC=CN(Cc3ccccc3)C2)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C25H21ClN4O2S/c26-23-11-10-20(33-23)15-27-24-14-21(28-30(24)25(31)22-9-5-13-32-22)19-8-4-12-29(17-19)16-18-6-2-1-3-7-18/h1-14,27H,15-17H2
InChIKeyFZXQKYROXAWDHL-UHFFFAOYSA-N
MW476.99 g/mol
LogP5.90
Rot. Bonds7

About [3-(1-benzyl-2H-pyridin-3-yl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-1-yl]-(furan-2-yl)methanone

[3-(1-benzyl-2H-pyridin-3-yl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-1-yl]-(furan-2-yl)methanone (PubChem CID 150252826) has the molecular formula C25H21ClN4O2S and a molecular weight of 476.99 g/mol. Its IUPAC name is [3-(1-benzyl-2H-pyridin-3-yl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[3-(1-benzyl-2H-pyridin-3-yl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-1-yl]-(furan-2-yl)methanone
PubChem CID150252826
Molecular FormulaC25H21ClN4O2S
Molecular Weight476.99 g/mol
Exact Mass476.11
IUPAC Name[3-(1-benzyl-2H-pyridin-3-yl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-1-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)n1nc(C2=CC=CN(Cc3ccccc3)C2)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C25H21ClN4O2S/c26-23-11-10-20(33-23)15-27-24-14-21(28-30(24)25(31)22-9-5-13-32-22)19-8-4-12-29(17-19)16-18-6-2-1-3-7-18/h1-14,27H,15-17H2
InChIKeyFZXQKYROXAWDHL-UHFFFAOYSA-N
XLogP5.90
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.99
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(1-benzyl-2H-pyridin-3-yl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [3-(1-benzyl-2H-pyridin-3-yl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-1-yl]-(furan-2-yl)methanone (CID 150252826) is [3-(1-benzyl-2H-pyridin-3-yl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [3-(1-benzyl-2H-pyridin-3-yl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [3-(1-benzyl-2H-pyridin-3-yl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-1-yl]-(furan-2-yl)methanone is O=C(c1ccco1)n1nc(C2=CC=CN(Cc3ccccc3)C2)cc1NCc1ccc(Cl)s1.
What is the InChIKey of [3-(1-benzyl-2H-pyridin-3-yl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-1-yl]-(furan-2-yl)methanone?
The InChIKey is FZXQKYROXAWDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O2S/c26-23-11-10-20(33-23)15-27-24-14-21(28-30(24)25(31)22-9-5-13-32-22)19-8-4-12-29(17-19)16-18-6-2-1-3-7-18/h1-14,27H,15-17H2.
What are the key properties of [3-(1-benzyl-2H-pyridin-3-yl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-1-yl]-(furan-2-yl)methanone?
[3-(1-benzyl-2H-pyridin-3-yl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-1-yl]-(furan-2-yl)methanone has a molecular weight of 476.99 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-benzyl-2H-pyridin-3-yl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 150252826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).