4-[2,2-dimethyl-3-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-2,3-difluorobenzaldehyde

C24H23F2N5O — CID 129185409

IUPAC4-[2,2-dimethyl-3-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-2,3-difluorobenzaldehyde
SMILESCC1(C)C(Cn2ncc3cc(-c4cn[nH]c4)ccc32)CCN1c1ccc(C=O)c(F)c1F
InChIInChI=1S/C24H23F2N5O/c1-24(2)19(7-8-30(24)21-6-4-16(14-32)22(25)23(21)26)13-31-20-5-3-15(9-17(20)12-29-31)18-10-27-28-11-18/h3-6,9-12,14,19H,7-8,13H2,1-2H3,(H,27,28)
InChIKeyWTFZLVGMLKVKJE-UHFFFAOYSA-N
MW435.48 g/mol
LogP4.82
Rot. Bonds5

About 4-[2,2-dimethyl-3-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-2,3-difluorobenzaldehyde

4-[2,2-dimethyl-3-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-2,3-difluorobenzaldehyde (PubChem CID 129185409) has the molecular formula C24H23F2N5O and a molecular weight of 435.48 g/mol. Its IUPAC name is 4-[2,2-dimethyl-3-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-2,3-difluorobenzaldehyde.

Molecular Properties

Compound Name4-[2,2-dimethyl-3-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-2,3-difluorobenzaldehyde
PubChem CID129185409
Molecular FormulaC24H23F2N5O
Molecular Weight435.48 g/mol
Exact Mass435.19
IUPAC Name4-[2,2-dimethyl-3-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-2,3-difluorobenzaldehyde
SMILESCC1(C)C(Cn2ncc3cc(-c4cn[nH]c4)ccc32)CCN1c1ccc(C=O)c(F)c1F
InChIInChI=1S/C24H23F2N5O/c1-24(2)19(7-8-30(24)21-6-4-16(14-32)22(25)23(21)26)13-31-20-5-3-15(9-17(20)12-29-31)18-10-27-28-11-18/h3-6,9-12,14,19H,7-8,13H2,1-2H3,(H,27,28)
InChIKeyWTFZLVGMLKVKJE-UHFFFAOYSA-N
XLogP4.82
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2,2-dimethyl-3-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-2,3-difluorobenzaldehyde?
The IUPAC name of 4-[2,2-dimethyl-3-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-2,3-difluorobenzaldehyde (CID 129185409) is 4-[2,2-dimethyl-3-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-2,3-difluorobenzaldehyde.
What is the SMILES notation for 4-[2,2-dimethyl-3-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-2,3-difluorobenzaldehyde?
The canonical SMILES for 4-[2,2-dimethyl-3-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-2,3-difluorobenzaldehyde is CC1(C)C(Cn2ncc3cc(-c4cn[nH]c4)ccc32)CCN1c1ccc(C=O)c(F)c1F.
What is the InChIKey of 4-[2,2-dimethyl-3-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-2,3-difluorobenzaldehyde?
The InChIKey is WTFZLVGMLKVKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N5O/c1-24(2)19(7-8-30(24)21-6-4-16(14-32)22(25)23(21)26)13-31-20-5-3-15(9-17(20)12-29-31)18-10-27-28-11-18/h3-6,9-12,14,19H,7-8,13H2,1-2H3,(H,27,28).
What are the key properties of 4-[2,2-dimethyl-3-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-2,3-difluorobenzaldehyde?
4-[2,2-dimethyl-3-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-2,3-difluorobenzaldehyde has a molecular weight of 435.48 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-dimethyl-3-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-2,3-difluorobenzaldehyde is sourced from PubChem (CID 129185409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).