N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1H-pyrazol-5-yl)methanamine

C21H22FN5S — CID 29089056

IUPACN-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1H-pyrazol-5-yl)methanamine
SMILESCc1cc(-c2nn(-c3ccccc3F)cc2CN(C)Cc2ccn[nH]2)c(C)s1
InChIInChI=1S/C21H22FN5S/c1-14-10-18(15(2)28-14)21-16(11-26(3)13-17-8-9-23-24-17)12-27(25-21)20-7-5-4-6-19(20)22/h4-10,12H,11,13H2,1-3H3,(H,23,24)
InChIKeyILFFCDQTCRCXQE-UHFFFAOYSA-N
MW395.51 g/mol
LogP4.71
Rot. Bonds6

About N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1H-pyrazol-5-yl)methanamine

N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1H-pyrazol-5-yl)methanamine (PubChem CID 29089056) has the molecular formula C21H22FN5S and a molecular weight of 395.51 g/mol. Its IUPAC name is N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1H-pyrazol-5-yl)methanamine.

Molecular Properties

Compound NameN-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1H-pyrazol-5-yl)methanamine
PubChem CID29089056
Molecular FormulaC21H22FN5S
Molecular Weight395.51 g/mol
Exact Mass395.16
IUPAC NameN-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1H-pyrazol-5-yl)methanamine
SMILESCc1cc(-c2nn(-c3ccccc3F)cc2CN(C)Cc2ccn[nH]2)c(C)s1
InChIInChI=1S/C21H22FN5S/c1-14-10-18(15(2)28-14)21-16(11-26(3)13-17-8-9-23-24-17)12-27(25-21)20-7-5-4-6-19(20)22/h4-10,12H,11,13H2,1-3H3,(H,23,24)
InChIKeyILFFCDQTCRCXQE-UHFFFAOYSA-N
XLogP4.71
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1H-pyrazol-5-yl)methanamine?
The IUPAC name of N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1H-pyrazol-5-yl)methanamine (CID 29089056) is N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1H-pyrazol-5-yl)methanamine.
What is the SMILES notation for N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1H-pyrazol-5-yl)methanamine?
The canonical SMILES for N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1H-pyrazol-5-yl)methanamine is Cc1cc(-c2nn(-c3ccccc3F)cc2CN(C)Cc2ccn[nH]2)c(C)s1.
What is the InChIKey of N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1H-pyrazol-5-yl)methanamine?
The InChIKey is ILFFCDQTCRCXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5S/c1-14-10-18(15(2)28-14)21-16(11-26(3)13-17-8-9-23-24-17)12-27(25-21)20-7-5-4-6-19(20)22/h4-10,12H,11,13H2,1-3H3,(H,23,24).
What are the key properties of N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1H-pyrazol-5-yl)methanamine?
N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1H-pyrazol-5-yl)methanamine has a molecular weight of 395.51 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1H-pyrazol-5-yl)methanamine is sourced from PubChem (CID 29089056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).