4-chloro-3-[2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]benzaldehyde

C20H13ClN6OS — CID 58094771

IUPAC4-chloro-3-[2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]benzaldehyde
SMILESCc1nn2ccccc2c1-c1nc(-c2cc(C=O)ccc2Cl)c(-c2ncn[nH]2)s1
InChIInChI=1S/C20H13ClN6OS/c1-11-16(15-4-2-3-7-27(15)26-11)20-24-17(18(29-20)19-22-10-23-25-19)13-8-12(9-28)5-6-14(13)21/h2-10H,1H3,(H,22,23,25)
InChIKeyTTYFJWIFQONXSS-UHFFFAOYSA-N
MW420.89 g/mol
LogP4.68
Rot. Bonds4

About 4-chloro-3-[2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]benzaldehyde

4-chloro-3-[2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]benzaldehyde (PubChem CID 58094771) has the molecular formula C20H13ClN6OS and a molecular weight of 420.89 g/mol. Its IUPAC name is 4-chloro-3-[2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]benzaldehyde.

Molecular Properties

Compound Name4-chloro-3-[2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]benzaldehyde
PubChem CID58094771
Molecular FormulaC20H13ClN6OS
Molecular Weight420.89 g/mol
Exact Mass420.06
IUPAC Name4-chloro-3-[2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]benzaldehyde
SMILESCc1nn2ccccc2c1-c1nc(-c2cc(C=O)ccc2Cl)c(-c2ncn[nH]2)s1
InChIInChI=1S/C20H13ClN6OS/c1-11-16(15-4-2-3-7-27(15)26-11)20-24-17(18(29-20)19-22-10-23-25-19)13-8-12(9-28)5-6-14(13)21/h2-10H,1H3,(H,22,23,25)
InChIKeyTTYFJWIFQONXSS-UHFFFAOYSA-N
XLogP4.68
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.89
LogP ≤ 54.68
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 4-chloro-3-[2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]benzaldehyde?
The IUPAC name of 4-chloro-3-[2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]benzaldehyde (CID 58094771) is 4-chloro-3-[2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]benzaldehyde.
What is the SMILES notation for 4-chloro-3-[2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]benzaldehyde?
The canonical SMILES for 4-chloro-3-[2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]benzaldehyde is Cc1nn2ccccc2c1-c1nc(-c2cc(C=O)ccc2Cl)c(-c2ncn[nH]2)s1.
What is the InChIKey of 4-chloro-3-[2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]benzaldehyde?
The InChIKey is TTYFJWIFQONXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN6OS/c1-11-16(15-4-2-3-7-27(15)26-11)20-24-17(18(29-20)19-22-10-23-25-19)13-8-12(9-28)5-6-14(13)21/h2-10H,1H3,(H,22,23,25).
What are the key properties of 4-chloro-3-[2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]benzaldehyde?
4-chloro-3-[2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]benzaldehyde has a molecular weight of 420.89 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]benzaldehyde is sourced from PubChem (CID 58094771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).