N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-3,4-difluorobenzamide

C20H15F2N5O3 — CID 135955411

IUPACN-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-3,4-difluorobenzamide
SMILESCc1nc(-n2nc(-c3ccco3)cc2NC(=O)c2ccc(F)c(F)c2)[nH]c(=O)c1C
InChIInChI=1S/C20H15F2N5O3/c1-10-11(2)23-20(25-18(10)28)27-17(9-15(26-27)16-4-3-7-30-16)24-19(29)12-5-6-13(21)14(22)8-12/h3-9H,1-2H3,(H,24,29)(H,23,25,28)
InChIKeyFHHHPINIDQTROV-UHFFFAOYSA-N
MW411.37 g/mol
LogP3.36
Rot. Bonds4

About N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-3,4-difluorobenzamide

N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-3,4-difluorobenzamide (PubChem CID 135955411) has the molecular formula C20H15F2N5O3 and a molecular weight of 411.37 g/mol. Its IUPAC name is N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-3,4-difluorobenzamide
PubChem CID135955411
Molecular FormulaC20H15F2N5O3
Molecular Weight411.37 g/mol
Exact Mass411.11
IUPAC NameN-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-3,4-difluorobenzamide
SMILESCc1nc(-n2nc(-c3ccco3)cc2NC(=O)c2ccc(F)c(F)c2)[nH]c(=O)c1C
InChIInChI=1S/C20H15F2N5O3/c1-10-11(2)23-20(25-18(10)28)27-17(9-15(26-27)16-4-3-7-30-16)24-19(29)12-5-6-13(21)14(22)8-12/h3-9H,1-2H3,(H,24,29)(H,23,25,28)
InChIKeyFHHHPINIDQTROV-UHFFFAOYSA-N
XLogP3.36
TPSA105.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-3,4-difluorobenzamide?
The IUPAC name of N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-3,4-difluorobenzamide (CID 135955411) is N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-3,4-difluorobenzamide?
The canonical SMILES for N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-3,4-difluorobenzamide is Cc1nc(-n2nc(-c3ccco3)cc2NC(=O)c2ccc(F)c(F)c2)[nH]c(=O)c1C.
What is the InChIKey of N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-3,4-difluorobenzamide?
The InChIKey is FHHHPINIDQTROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N5O3/c1-10-11(2)23-20(25-18(10)28)27-17(9-15(26-27)16-4-3-7-30-16)24-19(29)12-5-6-13(21)14(22)8-12/h3-9H,1-2H3,(H,24,29)(H,23,25,28).
What are the key properties of N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-3,4-difluorobenzamide?
N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-3,4-difluorobenzamide has a molecular weight of 411.37 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-3,4-difluorobenzamide is sourced from PubChem (CID 135955411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).