2,4-difluoro-N-methylaniline;1-methyl-5-[4-methyl-1-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]pyrazole-3-carbaldehyde

C21H23F2N5OS — CID 144982732

IUPAC2,4-difluoro-N-methylaniline;1-methyl-5-[4-methyl-1-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]pyrazole-3-carbaldehyde
SMILESCC1=C(c2cc(C=O)nn2C)CN(c2nccs2)CC1.CNc1ccc(F)cc1F
InChIInChI=1S/C14H16N4OS.C7H7F2N/c1-10-3-5-18(14-15-4-6-20-14)8-12(10)13-7-11(9-19)16-17(13)2;1-10-7-3-2-5(8)4-6(7)9/h4,6-7,9H,3,5,8H2,1-2H3;2-4,10H,1H3
InChIKeyCBCWAAVLPQHNJU-UHFFFAOYSA-N
MW431.51 g/mol
LogP4.38
Rot. Bonds4

About 2,4-difluoro-N-methylaniline;1-methyl-5-[4-methyl-1-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]pyrazole-3-carbaldehyde

2,4-difluoro-N-methylaniline;1-methyl-5-[4-methyl-1-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]pyrazole-3-carbaldehyde (PubChem CID 144982732) has the molecular formula C21H23F2N5OS and a molecular weight of 431.51 g/mol. Its IUPAC name is 2,4-difluoro-N-methylaniline;1-methyl-5-[4-methyl-1-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]pyrazole-3-carbaldehyde.

Molecular Properties

Compound Name2,4-difluoro-N-methylaniline;1-methyl-5-[4-methyl-1-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]pyrazole-3-carbaldehyde
PubChem CID144982732
Molecular FormulaC21H23F2N5OS
Molecular Weight431.51 g/mol
Exact Mass431.16
IUPAC Name2,4-difluoro-N-methylaniline;1-methyl-5-[4-methyl-1-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]pyrazole-3-carbaldehyde
SMILESCC1=C(c2cc(C=O)nn2C)CN(c2nccs2)CC1.CNc1ccc(F)cc1F
InChIInChI=1S/C14H16N4OS.C7H7F2N/c1-10-3-5-18(14-15-4-6-20-14)8-12(10)13-7-11(9-19)16-17(13)2;1-10-7-3-2-5(8)4-6(7)9/h4,6-7,9H,3,5,8H2,1-2H3;2-4,10H,1H3
InChIKeyCBCWAAVLPQHNJU-UHFFFAOYSA-N
XLogP4.38
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-methylaniline;1-methyl-5-[4-methyl-1-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]pyrazole-3-carbaldehyde?
The IUPAC name of 2,4-difluoro-N-methylaniline;1-methyl-5-[4-methyl-1-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]pyrazole-3-carbaldehyde (CID 144982732) is 2,4-difluoro-N-methylaniline;1-methyl-5-[4-methyl-1-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]pyrazole-3-carbaldehyde.
What is the SMILES notation for 2,4-difluoro-N-methylaniline;1-methyl-5-[4-methyl-1-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]pyrazole-3-carbaldehyde?
The canonical SMILES for 2,4-difluoro-N-methylaniline;1-methyl-5-[4-methyl-1-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]pyrazole-3-carbaldehyde is CC1=C(c2cc(C=O)nn2C)CN(c2nccs2)CC1.CNc1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-methylaniline;1-methyl-5-[4-methyl-1-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]pyrazole-3-carbaldehyde?
The InChIKey is CBCWAAVLPQHNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS.C7H7F2N/c1-10-3-5-18(14-15-4-6-20-14)8-12(10)13-7-11(9-19)16-17(13)2;1-10-7-3-2-5(8)4-6(7)9/h4,6-7,9H,3,5,8H2,1-2H3;2-4,10H,1H3.
What are the key properties of 2,4-difluoro-N-methylaniline;1-methyl-5-[4-methyl-1-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]pyrazole-3-carbaldehyde?
2,4-difluoro-N-methylaniline;1-methyl-5-[4-methyl-1-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]pyrazole-3-carbaldehyde has a molecular weight of 431.51 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-methylaniline;1-methyl-5-[4-methyl-1-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]pyrazole-3-carbaldehyde is sourced from PubChem (CID 144982732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).