3-(2-hydroxyphenyl)-N-[4-(phenoxymethyl)-1,3-thiazol-2-yl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide

C25H21N5O3S — CID 59463289

IUPAC3-(2-hydroxyphenyl)-N-[4-(phenoxymethyl)-1,3-thiazol-2-yl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1nc(COc2ccccc2)cs1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIInChI=1S/C25H21N5O3S/c31-23-11-5-4-10-20(23)22-13-21(17-7-6-12-26-14-17)29-30(22)25(32)28-24-27-18(16-34-24)15-33-19-8-2-1-3-9-19/h1-12,14,16,22,31H,13,15H2,(H,27,28,32)
InChIKeyLIPVPGGXNPKXRP-UHFFFAOYSA-N
MW471.54 g/mol
LogP5.21
Rot. Bonds6

About 3-(2-hydroxyphenyl)-N-[4-(phenoxymethyl)-1,3-thiazol-2-yl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide

3-(2-hydroxyphenyl)-N-[4-(phenoxymethyl)-1,3-thiazol-2-yl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide (PubChem CID 59463289) has the molecular formula C25H21N5O3S and a molecular weight of 471.54 g/mol. Its IUPAC name is 3-(2-hydroxyphenyl)-N-[4-(phenoxymethyl)-1,3-thiazol-2-yl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name3-(2-hydroxyphenyl)-N-[4-(phenoxymethyl)-1,3-thiazol-2-yl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide
PubChem CID59463289
Molecular FormulaC25H21N5O3S
Molecular Weight471.54 g/mol
Exact Mass471.14
IUPAC Name3-(2-hydroxyphenyl)-N-[4-(phenoxymethyl)-1,3-thiazol-2-yl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1nc(COc2ccccc2)cs1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIInChI=1S/C25H21N5O3S/c31-23-11-5-4-10-20(23)22-13-21(17-7-6-12-26-14-17)29-30(22)25(32)28-24-27-18(16-34-24)15-33-19-8-2-1-3-9-19/h1-12,14,16,22,31H,13,15H2,(H,27,28,32)
InChIKeyLIPVPGGXNPKXRP-UHFFFAOYSA-N
XLogP5.21
TPSA99.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.54
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyphenyl)-N-[4-(phenoxymethyl)-1,3-thiazol-2-yl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 3-(2-hydroxyphenyl)-N-[4-(phenoxymethyl)-1,3-thiazol-2-yl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide (CID 59463289) is 3-(2-hydroxyphenyl)-N-[4-(phenoxymethyl)-1,3-thiazol-2-yl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 3-(2-hydroxyphenyl)-N-[4-(phenoxymethyl)-1,3-thiazol-2-yl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 3-(2-hydroxyphenyl)-N-[4-(phenoxymethyl)-1,3-thiazol-2-yl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide is O=C(Nc1nc(COc2ccccc2)cs1)N1N=C(c2cccnc2)CC1c1ccccc1O.
What is the InChIKey of 3-(2-hydroxyphenyl)-N-[4-(phenoxymethyl)-1,3-thiazol-2-yl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is LIPVPGGXNPKXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O3S/c31-23-11-5-4-10-20(23)22-13-21(17-7-6-12-26-14-17)29-30(22)25(32)28-24-27-18(16-34-24)15-33-19-8-2-1-3-9-19/h1-12,14,16,22,31H,13,15H2,(H,27,28,32).
What are the key properties of 3-(2-hydroxyphenyl)-N-[4-(phenoxymethyl)-1,3-thiazol-2-yl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide?
3-(2-hydroxyphenyl)-N-[4-(phenoxymethyl)-1,3-thiazol-2-yl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 471.54 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyphenyl)-N-[4-(phenoxymethyl)-1,3-thiazol-2-yl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 59463289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).