(1S)-N'-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-1-(3,4-dimethoxyphenyl)-N,N-dimethylethane-1,2-diamine

C22H27ClN4O2 — CID 30635485

IUPAC(1S)-N'-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-1-(3,4-dimethoxyphenyl)-N,N-dimethylethane-1,2-diamine
SMILESCOc1ccc([C@@H](CNCc2cn[nH]c2-c2ccc(Cl)cc2)N(C)C)cc1OC
InChIInChI=1S/C22H27ClN4O2/c1-27(2)19(16-7-10-20(28-3)21(11-16)29-4)14-24-12-17-13-25-26-22(17)15-5-8-18(23)9-6-15/h5-11,13,19,24H,12,14H2,1-4H3,(H,25,26)/t19-/m1/s1
InChIKeyVBGQPVXMBUJCRA-LJQANCHMSA-N
MW414.94 g/mol
LogP4.14
Rot. Bonds9

About (1S)-N'-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-1-(3,4-dimethoxyphenyl)-N,N-dimethylethane-1,2-diamine

(1S)-N'-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-1-(3,4-dimethoxyphenyl)-N,N-dimethylethane-1,2-diamine (PubChem CID 30635485) has the molecular formula C22H27ClN4O2 and a molecular weight of 414.94 g/mol. Its IUPAC name is (1S)-N'-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-1-(3,4-dimethoxyphenyl)-N,N-dimethylethane-1,2-diamine.

Molecular Properties

Compound Name(1S)-N'-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-1-(3,4-dimethoxyphenyl)-N,N-dimethylethane-1,2-diamine
PubChem CID30635485
Molecular FormulaC22H27ClN4O2
Molecular Weight414.94 g/mol
Exact Mass414.18
IUPAC Name(1S)-N'-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-1-(3,4-dimethoxyphenyl)-N,N-dimethylethane-1,2-diamine
SMILESCOc1ccc([C@@H](CNCc2cn[nH]c2-c2ccc(Cl)cc2)N(C)C)cc1OC
InChIInChI=1S/C22H27ClN4O2/c1-27(2)19(16-7-10-20(28-3)21(11-16)29-4)14-24-12-17-13-25-26-22(17)15-5-8-18(23)9-6-15/h5-11,13,19,24H,12,14H2,1-4H3,(H,25,26)/t19-/m1/s1
InChIKeyVBGQPVXMBUJCRA-LJQANCHMSA-N
XLogP4.14
TPSA62.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.94
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-chlorophenyl)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1H-pyrazole-4-carboxamide
CID 94049155
N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine
CID 4538755
N-[[5-(3,4-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 79484850
N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 86913988
(1S)-1-(3,4-difluorophenyl)-2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylamino]ethanol
CID 94800566
1-(3,4-difluorophenyl)-2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylamino]ethanol
CID 51089422
2-methyl-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine
CID 17461528
N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-1-pyridin-2-ylmethanamine
CID 4213259
1-methoxy-3-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylamino]propan-2-ol
CID 111425263
2-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]acetic acid
CID 82302588
N'-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-(furan-2-yl)-N,N-dimethylethane-1,2-diamine
CID 154747551
1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111755249

Frequently Asked Questions

What is the IUPAC name of (1S)-N'-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-1-(3,4-dimethoxyphenyl)-N,N-dimethylethane-1,2-diamine?
The IUPAC name of (1S)-N'-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-1-(3,4-dimethoxyphenyl)-N,N-dimethylethane-1,2-diamine (CID 30635485) is (1S)-N'-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-1-(3,4-dimethoxyphenyl)-N,N-dimethylethane-1,2-diamine.
What is the SMILES notation for (1S)-N'-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-1-(3,4-dimethoxyphenyl)-N,N-dimethylethane-1,2-diamine?
The canonical SMILES for (1S)-N'-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-1-(3,4-dimethoxyphenyl)-N,N-dimethylethane-1,2-diamine is COc1ccc([C@@H](CNCc2cn[nH]c2-c2ccc(Cl)cc2)N(C)C)cc1OC.
What is the InChIKey of (1S)-N'-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-1-(3,4-dimethoxyphenyl)-N,N-dimethylethane-1,2-diamine?
The InChIKey is VBGQPVXMBUJCRA-LJQANCHMSA-N. The full InChI is InChI=1S/C22H27ClN4O2/c1-27(2)19(16-7-10-20(28-3)21(11-16)29-4)14-24-12-17-13-25-26-22(17)15-5-8-18(23)9-6-15/h5-11,13,19,24H,12,14H2,1-4H3,(H,25,26)/t19-/m1/s1.
What are the key properties of (1S)-N'-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-1-(3,4-dimethoxyphenyl)-N,N-dimethylethane-1,2-diamine?
(1S)-N'-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-1-(3,4-dimethoxyphenyl)-N,N-dimethylethane-1,2-diamine has a molecular weight of 414.94 g/mol, XLogP of 4.14, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N'-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-1-(3,4-dimethoxyphenyl)-N,N-dimethylethane-1,2-diamine is sourced from PubChem (CID 30635485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).