N-[[1-[3-chloro-4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]-N-methylethanamine

C23H21ClFN3O — CID 67245445

IUPACN-[[1-[3-chloro-4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]-N-methylethanamine
SMILESCCN(C)Cc1cnn(-c2ccc(-c3ccc(F)cc3)c(Cl)c2)c1-c1ccco1
InChIInChI=1S/C23H21ClFN3O/c1-3-27(2)15-17-14-26-28(23(17)22-5-4-12-29-22)19-10-11-20(21(24)13-19)16-6-8-18(25)9-7-16/h4-14H,3,15H2,1-2H3
InChIKeyJAQHTMBUZMKKKG-UHFFFAOYSA-N
MW409.89 g/mol
LogP6.04
Rot. Bonds6

About N-[[1-[3-chloro-4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]-N-methylethanamine

N-[[1-[3-chloro-4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]-N-methylethanamine (PubChem CID 67245445) has the molecular formula C23H21ClFN3O and a molecular weight of 409.89 g/mol. Its IUPAC name is N-[[1-[3-chloro-4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]-N-methylethanamine.

Molecular Properties

Compound NameN-[[1-[3-chloro-4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]-N-methylethanamine
PubChem CID67245445
Molecular FormulaC23H21ClFN3O
Molecular Weight409.89 g/mol
Exact Mass409.14
IUPAC NameN-[[1-[3-chloro-4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]-N-methylethanamine
SMILESCCN(C)Cc1cnn(-c2ccc(-c3ccc(F)cc3)c(Cl)c2)c1-c1ccco1
InChIInChI=1S/C23H21ClFN3O/c1-3-27(2)15-17-14-26-28(23(17)22-5-4-12-29-22)19-10-11-20(21(24)13-19)16-6-8-18(25)9-7-16/h4-14H,3,15H2,1-2H3
InChIKeyJAQHTMBUZMKKKG-UHFFFAOYSA-N
XLogP6.04
TPSA34.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.89
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[3-chloro-4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]-N-methylethanamine?
The IUPAC name of N-[[1-[3-chloro-4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]-N-methylethanamine (CID 67245445) is N-[[1-[3-chloro-4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]-N-methylethanamine.
What is the SMILES notation for N-[[1-[3-chloro-4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]-N-methylethanamine?
The canonical SMILES for N-[[1-[3-chloro-4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]-N-methylethanamine is CCN(C)Cc1cnn(-c2ccc(-c3ccc(F)cc3)c(Cl)c2)c1-c1ccco1.
What is the InChIKey of N-[[1-[3-chloro-4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]-N-methylethanamine?
The InChIKey is JAQHTMBUZMKKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN3O/c1-3-27(2)15-17-14-26-28(23(17)22-5-4-12-29-22)19-10-11-20(21(24)13-19)16-6-8-18(25)9-7-16/h4-14H,3,15H2,1-2H3.
What are the key properties of N-[[1-[3-chloro-4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]-N-methylethanamine?
N-[[1-[3-chloro-4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]-N-methylethanamine has a molecular weight of 409.89 g/mol, XLogP of 6.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3-chloro-4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]-N-methylethanamine is sourced from PubChem (CID 67245445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).