1-[[4-(chloromethyl)-3-fluorophenyl]methyl]-N-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3-(methoxymethyl)pyrazole-4-carboxamide

C21H21ClF2N4O3 — CID 142600893

IUPAC1-[[4-(chloromethyl)-3-fluorophenyl]methyl]-N-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3-(methoxymethyl)pyrazole-4-carboxamide
SMILESCOCc1nn(Cc2ccc(CCl)c(F)c2)cc1C(=O)NCc1nccc(OC)c1F
InChIInChI=1S/C21H21ClF2N4O3/c1-30-12-18-15(21(29)26-9-17-20(24)19(31-2)5-6-25-17)11-28(27-18)10-13-3-4-14(8-22)16(23)7-13/h3-7,11H,8-10,12H2,1-2H3,(H,26,29)
InChIKeyZAXHQDJTAXRUQW-UHFFFAOYSA-N
MW450.87 g/mol
LogP3.43
Rot. Bonds9

About 1-[[4-(chloromethyl)-3-fluorophenyl]methyl]-N-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3-(methoxymethyl)pyrazole-4-carboxamide

1-[[4-(chloromethyl)-3-fluorophenyl]methyl]-N-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3-(methoxymethyl)pyrazole-4-carboxamide (PubChem CID 142600893) has the molecular formula C21H21ClF2N4O3 and a molecular weight of 450.87 g/mol. Its IUPAC name is 1-[[4-(chloromethyl)-3-fluorophenyl]methyl]-N-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3-(methoxymethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[[4-(chloromethyl)-3-fluorophenyl]methyl]-N-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3-(methoxymethyl)pyrazole-4-carboxamide
PubChem CID142600893
Molecular FormulaC21H21ClF2N4O3
Molecular Weight450.87 g/mol
Exact Mass450.13
IUPAC Name1-[[4-(chloromethyl)-3-fluorophenyl]methyl]-N-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3-(methoxymethyl)pyrazole-4-carboxamide
SMILESCOCc1nn(Cc2ccc(CCl)c(F)c2)cc1C(=O)NCc1nccc(OC)c1F
InChIInChI=1S/C21H21ClF2N4O3/c1-30-12-18-15(21(29)26-9-17-20(24)19(31-2)5-6-25-17)11-28(27-18)10-13-3-4-14(8-22)16(23)7-13/h3-7,11H,8-10,12H2,1-2H3,(H,26,29)
InChIKeyZAXHQDJTAXRUQW-UHFFFAOYSA-N
XLogP3.43
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.87
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide;4-methylbenzenesulfonic acid
CID 155165133
N-[(4-chloro-3-fluoro-2-pyridinyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 139301812
1-[[4-[(5-fluoro-2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-(methoxymethyl)-N-[(4-methoxy-3-methyl-2-pyridinyl)methyl]pyrazole-4-carboxamide
CID 142600896
N-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-1-[1-[[4-[(5-fluoro-2-methylidene-1-pyridinyl)methyl]phenyl]methyl]-3-(methoxymethyl)pyrazol-4-yl]ethenamine
CID 163596739
N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 121365144
N-[(1-amino-7-fluoroisoquinolin-6-yl)methyl]-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide
CID 121366383
N-[(1-amino-5-fluoroisoquinolin-6-yl)methyl]-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide
CID 121366256
N-[[5-(difluoromethyl)-3-fluoro-4-methoxy-2-pyridinyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 139301846
N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-3-(methoxymethyl)-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 121366597
N-[(1-amino-5-methylisoquinolin-6-yl)methyl]-3-(methoxymethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 121366358
1-(3,4-dihydro-1H-isochromen-7-ylmethyl)-N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide
CID 162779274
N-[[2-fluoro-5-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 121365088

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(chloromethyl)-3-fluorophenyl]methyl]-N-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3-(methoxymethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-[[4-(chloromethyl)-3-fluorophenyl]methyl]-N-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3-(methoxymethyl)pyrazole-4-carboxamide (CID 142600893) is 1-[[4-(chloromethyl)-3-fluorophenyl]methyl]-N-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3-(methoxymethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[[4-(chloromethyl)-3-fluorophenyl]methyl]-N-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3-(methoxymethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-[[4-(chloromethyl)-3-fluorophenyl]methyl]-N-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3-(methoxymethyl)pyrazole-4-carboxamide is COCc1nn(Cc2ccc(CCl)c(F)c2)cc1C(=O)NCc1nccc(OC)c1F.
What is the InChIKey of 1-[[4-(chloromethyl)-3-fluorophenyl]methyl]-N-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3-(methoxymethyl)pyrazole-4-carboxamide?
The InChIKey is ZAXHQDJTAXRUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF2N4O3/c1-30-12-18-15(21(29)26-9-17-20(24)19(31-2)5-6-25-17)11-28(27-18)10-13-3-4-14(8-22)16(23)7-13/h3-7,11H,8-10,12H2,1-2H3,(H,26,29).
What are the key properties of 1-[[4-(chloromethyl)-3-fluorophenyl]methyl]-N-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3-(methoxymethyl)pyrazole-4-carboxamide?
1-[[4-(chloromethyl)-3-fluorophenyl]methyl]-N-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3-(methoxymethyl)pyrazole-4-carboxamide has a molecular weight of 450.87 g/mol, XLogP of 3.43, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(chloromethyl)-3-fluorophenyl]methyl]-N-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3-(methoxymethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 142600893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).