N-[2-fluoro-5-(imidazol-1-ylmethyl)phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide

C22H17FN6O — CID 158117022

IUPACN-[2-fluoro-5-(imidazol-1-ylmethyl)phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide
SMILES[C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Nc2cc(Cn3ccnc3)ccc2F)c1
InChIInChI=1S/C22H17FN6O/c1-15-10-21(29(27-15)18-5-3-4-17(12-18)24-2)22(30)26-20-11-16(6-7-19(20)23)13-28-9-8-25-14-28/h3-12,14H,13H2,1H3,(H,26,30)
InChIKeyJACXMJUSJUZKQB-UHFFFAOYSA-N
MW400.42 g/mol
LogP4.37
Rot. Bonds5

About N-[2-fluoro-5-(imidazol-1-ylmethyl)phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide

N-[2-fluoro-5-(imidazol-1-ylmethyl)phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide (PubChem CID 158117022) has the molecular formula C22H17FN6O and a molecular weight of 400.42 g/mol. Its IUPAC name is N-[2-fluoro-5-(imidazol-1-ylmethyl)phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-fluoro-5-(imidazol-1-ylmethyl)phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide
PubChem CID158117022
Molecular FormulaC22H17FN6O
Molecular Weight400.42 g/mol
Exact Mass400.14
IUPAC NameN-[2-fluoro-5-(imidazol-1-ylmethyl)phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide
SMILES[C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Nc2cc(Cn3ccnc3)ccc2F)c1
InChIInChI=1S/C22H17FN6O/c1-15-10-21(29(27-15)18-5-3-4-17(12-18)24-2)22(30)26-20-11-16(6-7-19(20)23)13-28-9-8-25-14-28/h3-12,14H,13H2,1H3,(H,26,30)
InChIKeyJACXMJUSJUZKQB-UHFFFAOYSA-N
XLogP4.37
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-fluoro-5-[hydroxy(1,3-thiazol-2-yl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide
CID 158302367
N-[5-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide
CID 159139804
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
N-(2-fluorophenyl)-4-(imidazol-1-ylmethyl)benzamide
CID 43921399
N-[3-[hydroxy-(4-phenylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide
CID 157206103
N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2,5-dimethylpyrazole-3-carboxamide
CID 87033969
N-[3-[(1-hydroxypropan-2-ylamino)-phenylmethyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide
CID 158581605
N-[3-[(cyclobutylamino)-phenylmethyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide
CID 159798132
N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide
CID 158160152
N-[3-[hydroxy-(2-methyl-3-phenylmethoxyphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide
CID 158071661
N-[3-[cyclopropylmethoxy-(4-hydroxyphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide
CID 159856718
N-[5-[1-amino-1-(4-carbamoylphenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 126681757

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-(imidazol-1-ylmethyl)phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide?
The IUPAC name of N-[2-fluoro-5-(imidazol-1-ylmethyl)phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide (CID 158117022) is N-[2-fluoro-5-(imidazol-1-ylmethyl)phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[2-fluoro-5-(imidazol-1-ylmethyl)phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[2-fluoro-5-(imidazol-1-ylmethyl)phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide is [C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Nc2cc(Cn3ccnc3)ccc2F)c1.
What is the InChIKey of N-[2-fluoro-5-(imidazol-1-ylmethyl)phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide?
The InChIKey is JACXMJUSJUZKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN6O/c1-15-10-21(29(27-15)18-5-3-4-17(12-18)24-2)22(30)26-20-11-16(6-7-19(20)23)13-28-9-8-25-14-28/h3-12,14H,13H2,1H3,(H,26,30).
What are the key properties of N-[2-fluoro-5-(imidazol-1-ylmethyl)phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide?
N-[2-fluoro-5-(imidazol-1-ylmethyl)phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide has a molecular weight of 400.42 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-(imidazol-1-ylmethyl)phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 158117022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).