N-[(2S)-3,3-difluoro-2-hydroxypropyl]-6-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide

C19H19F2N5O3 — CID 142410934

IUPACN-[(2S)-3,3-difluoro-2-hydroxypropyl]-6-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NC[C@H](O)C(F)F)c(=O)n(-c3cnn(C)c3)n2)cc1
InChIInChI=1S/C19H19F2N5O3/c1-11-3-5-12(6-4-11)15-7-14(18(28)22-9-16(27)17(20)21)19(29)26(24-15)13-8-23-25(2)10-13/h3-8,10,16-17,27H,9H2,1-2H3,(H,22,28)/t16-/m0/s1
InChIKeyWXRUNYSQFAYUJM-INIZCTEOSA-N
MW403.39 g/mol
LogP1.30
Rot. Bonds6

About N-[(2S)-3,3-difluoro-2-hydroxypropyl]-6-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide

N-[(2S)-3,3-difluoro-2-hydroxypropyl]-6-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide (PubChem CID 142410934) has the molecular formula C19H19F2N5O3 and a molecular weight of 403.39 g/mol. Its IUPAC name is N-[(2S)-3,3-difluoro-2-hydroxypropyl]-6-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3,3-difluoro-2-hydroxypropyl]-6-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
PubChem CID142410934
Molecular FormulaC19H19F2N5O3
Molecular Weight403.39 g/mol
Exact Mass403.15
IUPAC NameN-[(2S)-3,3-difluoro-2-hydroxypropyl]-6-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NC[C@H](O)C(F)F)c(=O)n(-c3cnn(C)c3)n2)cc1
InChIInChI=1S/C19H19F2N5O3/c1-11-3-5-12(6-4-11)15-7-14(18(28)22-9-16(27)17(20)21)19(29)26(24-15)13-8-23-25(2)10-13/h3-8,10,16-17,27H,9H2,1-2H3,(H,22,28)/t16-/m0/s1
InChIKeyWXRUNYSQFAYUJM-INIZCTEOSA-N
XLogP1.30
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3,3-difluoro-2-hydroxypropyl]-6-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide?
The IUPAC name of N-[(2S)-3,3-difluoro-2-hydroxypropyl]-6-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide (CID 142410934) is N-[(2S)-3,3-difluoro-2-hydroxypropyl]-6-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide.
What is the SMILES notation for N-[(2S)-3,3-difluoro-2-hydroxypropyl]-6-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide?
The canonical SMILES for N-[(2S)-3,3-difluoro-2-hydroxypropyl]-6-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide is Cc1ccc(-c2cc(C(=O)NC[C@H](O)C(F)F)c(=O)n(-c3cnn(C)c3)n2)cc1.
What is the InChIKey of N-[(2S)-3,3-difluoro-2-hydroxypropyl]-6-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide?
The InChIKey is WXRUNYSQFAYUJM-INIZCTEOSA-N. The full InChI is InChI=1S/C19H19F2N5O3/c1-11-3-5-12(6-4-11)15-7-14(18(28)22-9-16(27)17(20)21)19(29)26(24-15)13-8-23-25(2)10-13/h3-8,10,16-17,27H,9H2,1-2H3,(H,22,28)/t16-/m0/s1.
What are the key properties of N-[(2S)-3,3-difluoro-2-hydroxypropyl]-6-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide?
N-[(2S)-3,3-difluoro-2-hydroxypropyl]-6-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide has a molecular weight of 403.39 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3,3-difluoro-2-hydroxypropyl]-6-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide is sourced from PubChem (CID 142410934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).