(1S)-N-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-1-(5-methyl-1-phenylpyrazol-4-yl)ethanamine

C24H27N5O — CID 42241816

IUPAC(1S)-N-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-1-(5-methyl-1-phenylpyrazol-4-yl)ethanamine
SMILESCOc1ccc(CN[C@@H](C)c2cnn(-c3ccccc3)c2C)cc1Cn1cccn1
InChIInChI=1S/C24H27N5O/c1-18(23-16-27-29(19(23)2)22-8-5-4-6-9-22)25-15-20-10-11-24(30-3)21(14-20)17-28-13-7-12-26-28/h4-14,16,18,25H,15,17H2,1-3H3/t18-/m0/s1
InChIKeyPHKRWJYRKKODHT-SFHVURJKSA-N
MW401.51 g/mol
LogP4.28
Rot. Bonds8

About (1S)-N-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-1-(5-methyl-1-phenylpyrazol-4-yl)ethanamine

(1S)-N-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-1-(5-methyl-1-phenylpyrazol-4-yl)ethanamine (PubChem CID 42241816) has the molecular formula C24H27N5O and a molecular weight of 401.51 g/mol. Its IUPAC name is (1S)-N-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-1-(5-methyl-1-phenylpyrazol-4-yl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-1-(5-methyl-1-phenylpyrazol-4-yl)ethanamine
PubChem CID42241816
Molecular FormulaC24H27N5O
Molecular Weight401.51 g/mol
Exact Mass401.22
IUPAC Name(1S)-N-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-1-(5-methyl-1-phenylpyrazol-4-yl)ethanamine
SMILESCOc1ccc(CN[C@@H](C)c2cnn(-c3ccccc3)c2C)cc1Cn1cccn1
InChIInChI=1S/C24H27N5O/c1-18(23-16-27-29(19(23)2)22-8-5-4-6-9-22)25-15-20-10-11-24(30-3)21(14-20)17-28-13-7-12-26-28/h4-14,16,18,25H,15,17H2,1-3H3/t18-/m0/s1
InChIKeyPHKRWJYRKKODHT-SFHVURJKSA-N
XLogP4.28
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

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Related Compounds

(1R)-N-[(2,5-dimethoxyphenyl)methyl]-1-(5-methyl-1-phenylpyrazol-4-yl)ethanamine
CID 51902743
N-[(4-fluoro-3-methoxyphenyl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine
CID 45231274
(1S)-1-(5-methyl-1-phenylpyrazol-4-yl)-N-[(4-pyrimidin-2-yloxyphenyl)methyl]ethanamine
CID 42460983
N-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1-(5-methyl-1-phenylpyrazol-4-yl)ethanamine
CID 45226568
N-[(3,4-dimethoxyphenyl)methyl]-1-(1-ethyl-5-methylpyrazol-4-yl)ethanamine
CID 19625214
(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(3-methoxyphenyl)methyl]ethanamine
CID 25296947
N-[(3-cyclopentyloxyphenyl)methyl]-1-(5-methyl-1-phenylpyrazol-4-yl)ethanamine
CID 45215958
(1S)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-(5-methyl-1-phenylpyrazol-4-yl)ethanamine
CID 94823192
2-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylamino]-N-[(2-methoxyphenyl)methyl]acetamide
CID 75444197
1-(5-methyl-1-phenylpyrazol-4-yl)-N-[(1-pyridin-3-ylpyrrol-2-yl)methyl]ethanamine
CID 45214362
1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-N-(thiophen-2-ylmethyl)ethanamine
CID 71968625
(1S)-1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]ethanamine
CID 93342575

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-1-(5-methyl-1-phenylpyrazol-4-yl)ethanamine?
The IUPAC name of (1S)-N-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-1-(5-methyl-1-phenylpyrazol-4-yl)ethanamine (CID 42241816) is (1S)-N-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-1-(5-methyl-1-phenylpyrazol-4-yl)ethanamine.
What is the SMILES notation for (1S)-N-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-1-(5-methyl-1-phenylpyrazol-4-yl)ethanamine?
The canonical SMILES for (1S)-N-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-1-(5-methyl-1-phenylpyrazol-4-yl)ethanamine is COc1ccc(CN[C@@H](C)c2cnn(-c3ccccc3)c2C)cc1Cn1cccn1.
What is the InChIKey of (1S)-N-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-1-(5-methyl-1-phenylpyrazol-4-yl)ethanamine?
The InChIKey is PHKRWJYRKKODHT-SFHVURJKSA-N. The full InChI is InChI=1S/C24H27N5O/c1-18(23-16-27-29(19(23)2)22-8-5-4-6-9-22)25-15-20-10-11-24(30-3)21(14-20)17-28-13-7-12-26-28/h4-14,16,18,25H,15,17H2,1-3H3/t18-/m0/s1.
What are the key properties of (1S)-N-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-1-(5-methyl-1-phenylpyrazol-4-yl)ethanamine?
(1S)-N-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-1-(5-methyl-1-phenylpyrazol-4-yl)ethanamine has a molecular weight of 401.51 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-1-(5-methyl-1-phenylpyrazol-4-yl)ethanamine is sourced from PubChem (CID 42241816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).