N-[1-(3-fluorocyclobut-2-en-1-yl)-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide

C19H14FN7OS — CID 122638605

IUPACN-[1-(3-fluorocyclobut-2-en-1-yl)-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1cn(C2C=C(F)C2)nc1-c1ccccn1)c1csc(-c2cn[nH]c2)n1
InChIInChI=1S/C19H14FN7OS/c20-12-5-13(6-12)27-9-15(17(26-27)14-3-1-2-4-21-14)24-18(28)16-10-29-19(25-16)11-7-22-23-8-11/h1-5,7-10,13H,6H2,(H,22,23)(H,24,28)
InChIKeyFIJXEOULDASKKT-UHFFFAOYSA-N
MW407.43 g/mol
LogP3.84
Rot. Bonds5

About N-[1-(3-fluorocyclobut-2-en-1-yl)-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide

N-[1-(3-fluorocyclobut-2-en-1-yl)-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide (PubChem CID 122638605) has the molecular formula C19H14FN7OS and a molecular weight of 407.43 g/mol. Its IUPAC name is N-[1-(3-fluorocyclobut-2-en-1-yl)-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(3-fluorocyclobut-2-en-1-yl)-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
PubChem CID122638605
Molecular FormulaC19H14FN7OS
Molecular Weight407.43 g/mol
Exact Mass407.10
IUPAC NameN-[1-(3-fluorocyclobut-2-en-1-yl)-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1cn(C2C=C(F)C2)nc1-c1ccccn1)c1csc(-c2cn[nH]c2)n1
InChIInChI=1S/C19H14FN7OS/c20-12-5-13(6-12)27-9-15(17(26-27)14-3-1-2-4-21-14)24-18(28)16-10-29-19(25-16)11-7-22-23-8-11/h1-5,7-10,13H,6H2,(H,22,23)(H,24,28)
InChIKeyFIJXEOULDASKKT-UHFFFAOYSA-N
XLogP3.84
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-fluorocyclobut-2-en-1-yl)-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[1-(3-fluorocyclobut-2-en-1-yl)-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide (CID 122638605) is N-[1-(3-fluorocyclobut-2-en-1-yl)-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[1-(3-fluorocyclobut-2-en-1-yl)-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[1-(3-fluorocyclobut-2-en-1-yl)-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide is O=C(Nc1cn(C2C=C(F)C2)nc1-c1ccccn1)c1csc(-c2cn[nH]c2)n1.
What is the InChIKey of N-[1-(3-fluorocyclobut-2-en-1-yl)-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is FIJXEOULDASKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN7OS/c20-12-5-13(6-12)27-9-15(17(26-27)14-3-1-2-4-21-14)24-18(28)16-10-29-19(25-16)11-7-22-23-8-11/h1-5,7-10,13H,6H2,(H,22,23)(H,24,28).
What are the key properties of N-[1-(3-fluorocyclobut-2-en-1-yl)-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide?
N-[1-(3-fluorocyclobut-2-en-1-yl)-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 407.43 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-fluorocyclobut-2-en-1-yl)-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 122638605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).