N-ethyl-2-methyl-1-[2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]phenyl]propan-1-amine

C28H31N3 — CID 11502426

IUPACN-ethyl-2-methyl-1-[2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]phenyl]propan-1-amine
SMILESCCNC(c1ccccc1-c1cn(-c2ccccc2)nc1-c1ccc(C)cc1)C(C)C
InChIInChI=1S/C28H31N3/c1-5-29-27(20(2)3)25-14-10-9-13-24(25)26-19-31(23-11-7-6-8-12-23)30-28(26)22-17-15-21(4)16-18-22/h6-20,27,29H,5H2,1-4H3
InChIKeyLHGFTPCSJJDEKV-UHFFFAOYSA-N
MW409.58 g/mol
LogP6.82
Rot. Bonds7

About N-ethyl-2-methyl-1-[2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]phenyl]propan-1-amine

N-ethyl-2-methyl-1-[2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]phenyl]propan-1-amine (PubChem CID 11502426) has the molecular formula C28H31N3 and a molecular weight of 409.58 g/mol. Its IUPAC name is N-ethyl-2-methyl-1-[2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]phenyl]propan-1-amine.

Molecular Properties

Compound NameN-ethyl-2-methyl-1-[2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]phenyl]propan-1-amine
PubChem CID11502426
Molecular FormulaC28H31N3
Molecular Weight409.58 g/mol
Exact Mass409.25
IUPAC NameN-ethyl-2-methyl-1-[2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]phenyl]propan-1-amine
SMILESCCNC(c1ccccc1-c1cn(-c2ccccc2)nc1-c1ccc(C)cc1)C(C)C
InChIInChI=1S/C28H31N3/c1-5-29-27(20(2)3)25-14-10-9-13-24(25)26-19-31(23-11-7-6-8-12-23)30-28(26)22-17-15-21(4)16-18-22/h6-20,27,29H,5H2,1-4H3
InChIKeyLHGFTPCSJJDEKV-UHFFFAOYSA-N
XLogP6.82
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.58
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-methyl-1-[2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]phenyl]propan-1-amine?
The IUPAC name of N-ethyl-2-methyl-1-[2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]phenyl]propan-1-amine (CID 11502426) is N-ethyl-2-methyl-1-[2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]phenyl]propan-1-amine.
What is the SMILES notation for N-ethyl-2-methyl-1-[2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]phenyl]propan-1-amine?
The canonical SMILES for N-ethyl-2-methyl-1-[2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]phenyl]propan-1-amine is CCNC(c1ccccc1-c1cn(-c2ccccc2)nc1-c1ccc(C)cc1)C(C)C.
What is the InChIKey of N-ethyl-2-methyl-1-[2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]phenyl]propan-1-amine?
The InChIKey is LHGFTPCSJJDEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3/c1-5-29-27(20(2)3)25-14-10-9-13-24(25)26-19-31(23-11-7-6-8-12-23)30-28(26)22-17-15-21(4)16-18-22/h6-20,27,29H,5H2,1-4H3.
What are the key properties of N-ethyl-2-methyl-1-[2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]phenyl]propan-1-amine?
N-ethyl-2-methyl-1-[2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]phenyl]propan-1-amine has a molecular weight of 409.58 g/mol, XLogP of 6.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-methyl-1-[2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]phenyl]propan-1-amine is sourced from PubChem (CID 11502426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).