N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-(4-fluorophenyl)-N-(pyridin-4-ylmethyl)methanamine

C19H20ClFN4 — CID 46989110

IUPACN-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-(4-fluorophenyl)-N-(pyridin-4-ylmethyl)methanamine
SMILESCc1nn(C)c(Cl)c1CN(Cc1ccncc1)Cc1ccc(F)cc1
InChIInChI=1S/C19H20ClFN4/c1-14-18(19(20)24(2)23-14)13-25(12-16-7-9-22-10-8-16)11-15-3-5-17(21)6-4-15/h3-10H,11-13H2,1-2H3
InChIKeyIOHFAQDGTKHOJA-UHFFFAOYSA-N
MW358.85 g/mol
LogP4.12
Rot. Bonds6

About N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-(4-fluorophenyl)-N-(pyridin-4-ylmethyl)methanamine

N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-(4-fluorophenyl)-N-(pyridin-4-ylmethyl)methanamine (PubChem CID 46989110) has the molecular formula C19H20ClFN4 and a molecular weight of 358.85 g/mol. Its IUPAC name is N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-(4-fluorophenyl)-N-(pyridin-4-ylmethyl)methanamine.

Molecular Properties

Compound NameN-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-(4-fluorophenyl)-N-(pyridin-4-ylmethyl)methanamine
PubChem CID46989110
Molecular FormulaC19H20ClFN4
Molecular Weight358.85 g/mol
Exact Mass358.14
IUPAC NameN-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-(4-fluorophenyl)-N-(pyridin-4-ylmethyl)methanamine
SMILESCc1nn(C)c(Cl)c1CN(Cc1ccncc1)Cc1ccc(F)cc1
InChIInChI=1S/C19H20ClFN4/c1-14-18(19(20)24(2)23-14)13-25(12-16-7-9-22-10-8-16)11-15-3-5-17(21)6-4-15/h3-10H,11-13H2,1-2H3
InChIKeyIOHFAQDGTKHOJA-UHFFFAOYSA-N
XLogP4.12
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.85
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-(4-fluorophenyl)-N-(pyridin-4-ylmethyl)methanamine?
The IUPAC name of N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-(4-fluorophenyl)-N-(pyridin-4-ylmethyl)methanamine (CID 46989110) is N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-(4-fluorophenyl)-N-(pyridin-4-ylmethyl)methanamine.
What is the SMILES notation for N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-(4-fluorophenyl)-N-(pyridin-4-ylmethyl)methanamine?
The canonical SMILES for N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-(4-fluorophenyl)-N-(pyridin-4-ylmethyl)methanamine is Cc1nn(C)c(Cl)c1CN(Cc1ccncc1)Cc1ccc(F)cc1.
What is the InChIKey of N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-(4-fluorophenyl)-N-(pyridin-4-ylmethyl)methanamine?
The InChIKey is IOHFAQDGTKHOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN4/c1-14-18(19(20)24(2)23-14)13-25(12-16-7-9-22-10-8-16)11-15-3-5-17(21)6-4-15/h3-10H,11-13H2,1-2H3.
What are the key properties of N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-(4-fluorophenyl)-N-(pyridin-4-ylmethyl)methanamine?
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-(4-fluorophenyl)-N-(pyridin-4-ylmethyl)methanamine has a molecular weight of 358.85 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-(4-fluorophenyl)-N-(pyridin-4-ylmethyl)methanamine is sourced from PubChem (CID 46989110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).