N-[2-fluoro-5-[hydroxy(1,3-thiazol-2-yl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide

C22H16FN5O2S — CID 158302367

IUPACN-[2-fluoro-5-[hydroxy(1,3-thiazol-2-yl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide
SMILES[C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Nc2cc(C(O)c3nccs3)ccc2F)c1
InChIInChI=1S/C22H16FN5O2S/c1-13-10-19(28(27-13)16-5-3-4-15(12-16)24-2)21(30)26-18-11-14(6-7-17(18)23)20(29)22-25-8-9-31-22/h3-12,20,29H,1H3,(H,26,30)
InChIKeyCJWIJCWNYCUHIT-UHFFFAOYSA-N
MW433.47 g/mol
LogP4.66
Rot. Bonds5

About N-[2-fluoro-5-[hydroxy(1,3-thiazol-2-yl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide

N-[2-fluoro-5-[hydroxy(1,3-thiazol-2-yl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide (PubChem CID 158302367) has the molecular formula C22H16FN5O2S and a molecular weight of 433.47 g/mol. Its IUPAC name is N-[2-fluoro-5-[hydroxy(1,3-thiazol-2-yl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-fluoro-5-[hydroxy(1,3-thiazol-2-yl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide
PubChem CID158302367
Molecular FormulaC22H16FN5O2S
Molecular Weight433.47 g/mol
Exact Mass433.10
IUPAC NameN-[2-fluoro-5-[hydroxy(1,3-thiazol-2-yl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide
SMILES[C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Nc2cc(C(O)c3nccs3)ccc2F)c1
InChIInChI=1S/C22H16FN5O2S/c1-13-10-19(28(27-13)16-5-3-4-15(12-16)24-2)21(30)26-18-11-14(6-7-17(18)23)20(29)22-25-8-9-31-22/h3-12,20,29H,1H3,(H,26,30)
InChIKeyCJWIJCWNYCUHIT-UHFFFAOYSA-N
XLogP4.66
TPSA84.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide
CID 159139804
N-[2-fluoro-5-(imidazol-1-ylmethyl)phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide
CID 158117022
N-[3-[hydroxy-(4-phenylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide
CID 157206103
amino 3-[5-[[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]benzenecarboximidate;N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;hydroxylamine
CID 159679157
methyl 2-[hydroxy-[3-[[2-(3-isocyanophenyl)-5-methylpyrazole-3-carbonyl]amino]phenyl]methyl]benzenesulfonate
CID 158005628
N-[3-[hydroxy-(2-methyl-3-phenylmethoxyphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide
CID 158071661
N-[3-[(cyclobutylamino)-phenylmethyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide
CID 159798132
N-[3-[(1-hydroxypropan-2-ylamino)-phenylmethyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide
CID 158581605
N'-(2-aminoethyl)ethane-1,2-diamine;(3-amino-4-fluorophenyl)-(3-isocyanophenyl)methanol;N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;N-[5-[(3-cyanophenyl)-hydroxymethyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid;cyclopropylmethanamine;methane;thionyl dichloride;hydrochloride
CID 158562701
2-[3-(aminomethyl)phenyl]-N-[5-[cyclopropylmethoxy(phenyl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[2-fluoro-5-[hydroxy(phenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 159271303
N-[3-[cyclopropylmethoxy-(4-hydroxyphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide
CID 159856718
N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide
CID 158160152

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-[hydroxy(1,3-thiazol-2-yl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide?
The IUPAC name of N-[2-fluoro-5-[hydroxy(1,3-thiazol-2-yl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide (CID 158302367) is N-[2-fluoro-5-[hydroxy(1,3-thiazol-2-yl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[2-fluoro-5-[hydroxy(1,3-thiazol-2-yl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[2-fluoro-5-[hydroxy(1,3-thiazol-2-yl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide is [C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Nc2cc(C(O)c3nccs3)ccc2F)c1.
What is the InChIKey of N-[2-fluoro-5-[hydroxy(1,3-thiazol-2-yl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide?
The InChIKey is CJWIJCWNYCUHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5O2S/c1-13-10-19(28(27-13)16-5-3-4-15(12-16)24-2)21(30)26-18-11-14(6-7-17(18)23)20(29)22-25-8-9-31-22/h3-12,20,29H,1H3,(H,26,30).
What are the key properties of N-[2-fluoro-5-[hydroxy(1,3-thiazol-2-yl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide?
N-[2-fluoro-5-[hydroxy(1,3-thiazol-2-yl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide has a molecular weight of 433.47 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-[hydroxy(1,3-thiazol-2-yl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 158302367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).