N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-1-(2-fluorophenyl)-5-methylpyrazole-4-carboxamide

C25H16ClFN4O3 — CID 55778700

IUPACN-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-1-(2-fluorophenyl)-5-methylpyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(N3C(=O)c4ccccc4C3=O)c(Cl)c2)cnn1-c1ccccc1F
InChIInChI=1S/C25H16ClFN4O3/c1-14-18(13-28-31(14)22-9-5-4-8-20(22)27)23(32)29-15-10-11-21(19(26)12-15)30-24(33)16-6-2-3-7-17(16)25(30)34/h2-13H,1H3,(H,29,32)
InChIKeyQGHISNAQWCQJJM-UHFFFAOYSA-N
MW474.88 g/mol
LogP5.03
Rot. Bonds4

About N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-1-(2-fluorophenyl)-5-methylpyrazole-4-carboxamide

N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-1-(2-fluorophenyl)-5-methylpyrazole-4-carboxamide (PubChem CID 55778700) has the molecular formula C25H16ClFN4O3 and a molecular weight of 474.88 g/mol. Its IUPAC name is N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-1-(2-fluorophenyl)-5-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-1-(2-fluorophenyl)-5-methylpyrazole-4-carboxamide
PubChem CID55778700
Molecular FormulaC25H16ClFN4O3
Molecular Weight474.88 g/mol
Exact Mass474.09
IUPAC NameN-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-1-(2-fluorophenyl)-5-methylpyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(N3C(=O)c4ccccc4C3=O)c(Cl)c2)cnn1-c1ccccc1F
InChIInChI=1S/C25H16ClFN4O3/c1-14-18(13-28-31(14)22-9-5-4-8-20(22)27)23(32)29-15-10-11-21(19(26)12-15)30-24(33)16-6-2-3-7-17(16)25(30)34/h2-13H,1H3,(H,29,32)
InChIKeyQGHISNAQWCQJJM-UHFFFAOYSA-N
XLogP5.03
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.88
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-1-(2-fluorophenyl)-5-methylpyrazole-4-carboxamide?
The IUPAC name of N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-1-(2-fluorophenyl)-5-methylpyrazole-4-carboxamide (CID 55778700) is N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-1-(2-fluorophenyl)-5-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-1-(2-fluorophenyl)-5-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-1-(2-fluorophenyl)-5-methylpyrazole-4-carboxamide is Cc1c(C(=O)Nc2ccc(N3C(=O)c4ccccc4C3=O)c(Cl)c2)cnn1-c1ccccc1F.
What is the InChIKey of N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-1-(2-fluorophenyl)-5-methylpyrazole-4-carboxamide?
The InChIKey is QGHISNAQWCQJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClFN4O3/c1-14-18(13-28-31(14)22-9-5-4-8-20(22)27)23(32)29-15-10-11-21(19(26)12-15)30-24(33)16-6-2-3-7-17(16)25(30)34/h2-13H,1H3,(H,29,32).
What are the key properties of N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-1-(2-fluorophenyl)-5-methylpyrazole-4-carboxamide?
N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-1-(2-fluorophenyl)-5-methylpyrazole-4-carboxamide has a molecular weight of 474.88 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-1-(2-fluorophenyl)-5-methylpyrazole-4-carboxamide is sourced from PubChem (CID 55778700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).