N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-[5-(2-fluorophenyl)furan-2-yl]methanamine

C23H22FN3O — CID 27657514

IUPACN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-[5-(2-fluorophenyl)furan-2-yl]methanamine
SMILESCc1nn(-c2ccccc2)c(C)c1CNCc1ccc(-c2ccccc2F)o1
InChIInChI=1S/C23H22FN3O/c1-16-21(17(2)27(26-16)18-8-4-3-5-9-18)15-25-14-19-12-13-23(28-19)20-10-6-7-11-22(20)24/h3-13,25H,14-15H2,1-2H3
InChIKeyQJDQQGCNFIMTTF-UHFFFAOYSA-N
MW375.45 g/mol
LogP5.18
Rot. Bonds6

About N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-[5-(2-fluorophenyl)furan-2-yl]methanamine

N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-[5-(2-fluorophenyl)furan-2-yl]methanamine (PubChem CID 27657514) has the molecular formula C23H22FN3O and a molecular weight of 375.45 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-[5-(2-fluorophenyl)furan-2-yl]methanamine.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-[5-(2-fluorophenyl)furan-2-yl]methanamine
PubChem CID27657514
Molecular FormulaC23H22FN3O
Molecular Weight375.45 g/mol
Exact Mass375.17
IUPAC NameN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-[5-(2-fluorophenyl)furan-2-yl]methanamine
SMILESCc1nn(-c2ccccc2)c(C)c1CNCc1ccc(-c2ccccc2F)o1
InChIInChI=1S/C23H22FN3O/c1-16-21(17(2)27(26-16)18-8-4-3-5-9-18)15-25-14-19-12-13-23(28-19)20-10-6-7-11-22(20)24/h3-13,25H,14-15H2,1-2H3
InChIKeyQJDQQGCNFIMTTF-UHFFFAOYSA-N
XLogP5.18
TPSA42.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.45
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 1224519
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CID 16190175
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CID 24818915
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CID 20919851
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CID 2161565
CID 2161565
CID 2604003
CID 2604003
CID 3724111
CID 3724111
CID 16189085
CID 16189085
CID 16190791
CID 16190791
CID 20919967
CID 20919967
CID 24791012
CID 24791012
CID 40780446
CID 40780446

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-[5-(2-fluorophenyl)furan-2-yl]methanamine?
The IUPAC name of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-[5-(2-fluorophenyl)furan-2-yl]methanamine (CID 27657514) is N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-[5-(2-fluorophenyl)furan-2-yl]methanamine.
What is the SMILES notation for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-[5-(2-fluorophenyl)furan-2-yl]methanamine?
The canonical SMILES for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-[5-(2-fluorophenyl)furan-2-yl]methanamine is Cc1nn(-c2ccccc2)c(C)c1CNCc1ccc(-c2ccccc2F)o1.
What is the InChIKey of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-[5-(2-fluorophenyl)furan-2-yl]methanamine?
The InChIKey is QJDQQGCNFIMTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O/c1-16-21(17(2)27(26-16)18-8-4-3-5-9-18)15-25-14-19-12-13-23(28-19)20-10-6-7-11-22(20)24/h3-13,25H,14-15H2,1-2H3.
What are the key properties of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-[5-(2-fluorophenyl)furan-2-yl]methanamine?
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-[5-(2-fluorophenyl)furan-2-yl]methanamine has a molecular weight of 375.45 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-[5-(2-fluorophenyl)furan-2-yl]methanamine is sourced from PubChem (CID 27657514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).