N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-methylmethanamine

C24H26FN5O — CID 25454592

IUPACN-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-methylmethanamine
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2CN(C)Cc2c(C)n[nH]c2C)c(F)c1
InChIInChI=1S/C24H26FN5O/c1-16-22(17(2)27-26-16)15-29(3)13-18-14-30(19-8-6-5-7-9-19)28-24(18)21-11-10-20(31-4)12-23(21)25/h5-12,14H,13,15H2,1-4H3,(H,26,27)
InChIKeyNTOAQWKTUCBGCQ-UHFFFAOYSA-N
MW419.50 g/mol
LogP4.66
Rot. Bonds7

About N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-methylmethanamine

N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-methylmethanamine (PubChem CID 25454592) has the molecular formula C24H26FN5O and a molecular weight of 419.50 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-methylmethanamine.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-methylmethanamine
PubChem CID25454592
Molecular FormulaC24H26FN5O
Molecular Weight419.50 g/mol
Exact Mass419.21
IUPAC NameN-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-methylmethanamine
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2CN(C)Cc2c(C)n[nH]c2C)c(F)c1
InChIInChI=1S/C24H26FN5O/c1-16-22(17(2)27-26-16)15-29(3)13-18-14-30(19-8-6-5-7-9-19)28-24(18)21-11-10-20(31-4)12-23(21)25/h5-12,14H,13,15H2,1-4H3,(H,26,27)
InChIKeyNTOAQWKTUCBGCQ-UHFFFAOYSA-N
XLogP4.66
TPSA58.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-methylmethanamine?
The IUPAC name of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-methylmethanamine (CID 25454592) is N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-methylmethanamine.
What is the SMILES notation for N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-methylmethanamine?
The canonical SMILES for N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-methylmethanamine is COc1ccc(-c2nn(-c3ccccc3)cc2CN(C)Cc2c(C)n[nH]c2C)c(F)c1.
What is the InChIKey of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-methylmethanamine?
The InChIKey is NTOAQWKTUCBGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O/c1-16-22(17(2)27-26-16)15-29(3)13-18-14-30(19-8-6-5-7-9-19)28-24(18)21-11-10-20(31-4)12-23(21)25/h5-12,14H,13,15H2,1-4H3,(H,26,27).
What are the key properties of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-methylmethanamine?
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-methylmethanamine has a molecular weight of 419.50 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-methylmethanamine is sourced from PubChem (CID 25454592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).