N-(3,4-dihydro-2H-chromen-3-ylmethyl)-1-(3-fluorophenyl)pyrazole-3-carboxamide

C20H18FN3O2 — CID 47849317

IUPACN-(3,4-dihydro-2H-chromen-3-ylmethyl)-1-(3-fluorophenyl)pyrazole-3-carboxamide
SMILESO=C(NCC1COc2ccccc2C1)c1ccn(-c2cccc(F)c2)n1
InChIInChI=1S/C20H18FN3O2/c21-16-5-3-6-17(11-16)24-9-8-18(23-24)20(25)22-12-14-10-15-4-1-2-7-19(15)26-13-14/h1-9,11,14H,10,12-13H2,(H,22,25)
InChIKeyRPEMLWXDZAYVSD-UHFFFAOYSA-N
MW351.38 g/mol
LogP2.99
Rot. Bonds4

About N-(3,4-dihydro-2H-chromen-3-ylmethyl)-1-(3-fluorophenyl)pyrazole-3-carboxamide

N-(3,4-dihydro-2H-chromen-3-ylmethyl)-1-(3-fluorophenyl)pyrazole-3-carboxamide (PubChem CID 47849317) has the molecular formula C20H18FN3O2 and a molecular weight of 351.38 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-chromen-3-ylmethyl)-1-(3-fluorophenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-chromen-3-ylmethyl)-1-(3-fluorophenyl)pyrazole-3-carboxamide
PubChem CID47849317
Molecular FormulaC20H18FN3O2
Molecular Weight351.38 g/mol
Exact Mass351.14
IUPAC NameN-(3,4-dihydro-2H-chromen-3-ylmethyl)-1-(3-fluorophenyl)pyrazole-3-carboxamide
SMILESO=C(NCC1COc2ccccc2C1)c1ccn(-c2cccc(F)c2)n1
InChIInChI=1S/C20H18FN3O2/c21-16-5-3-6-17(11-16)24-9-8-18(23-24)20(25)22-12-14-10-15-4-1-2-7-19(15)26-13-14/h1-9,11,14H,10,12-13H2,(H,22,25)
InChIKeyRPEMLWXDZAYVSD-UHFFFAOYSA-N
XLogP2.99
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-chromen-3-ylmethyl)-1-(3-fluorophenyl)pyrazole-3-carboxamide?
The IUPAC name of N-(3,4-dihydro-2H-chromen-3-ylmethyl)-1-(3-fluorophenyl)pyrazole-3-carboxamide (CID 47849317) is N-(3,4-dihydro-2H-chromen-3-ylmethyl)-1-(3-fluorophenyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-(3,4-dihydro-2H-chromen-3-ylmethyl)-1-(3-fluorophenyl)pyrazole-3-carboxamide?
The canonical SMILES for N-(3,4-dihydro-2H-chromen-3-ylmethyl)-1-(3-fluorophenyl)pyrazole-3-carboxamide is O=C(NCC1COc2ccccc2C1)c1ccn(-c2cccc(F)c2)n1.
What is the InChIKey of N-(3,4-dihydro-2H-chromen-3-ylmethyl)-1-(3-fluorophenyl)pyrazole-3-carboxamide?
The InChIKey is RPEMLWXDZAYVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O2/c21-16-5-3-6-17(11-16)24-9-8-18(23-24)20(25)22-12-14-10-15-4-1-2-7-19(15)26-13-14/h1-9,11,14H,10,12-13H2,(H,22,25).
What are the key properties of N-(3,4-dihydro-2H-chromen-3-ylmethyl)-1-(3-fluorophenyl)pyrazole-3-carboxamide?
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-1-(3-fluorophenyl)pyrazole-3-carboxamide has a molecular weight of 351.38 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-chromen-3-ylmethyl)-1-(3-fluorophenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 47849317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).