(1S)-N'-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine

C20H26N4S — CID 9453083

IUPAC(1S)-N'-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
SMILESCc1nn(-c2ccccc2)c(C)c1CNC[C@@H](c1cccs1)N(C)C
InChIInChI=1S/C20H26N4S/c1-15-18(16(2)24(22-15)17-9-6-5-7-10-17)13-21-14-19(23(3)4)20-11-8-12-25-20/h5-12,19,21H,13-14H2,1-4H3/t19-/m0/s1
InChIKeyVNKPJRHUGCXQSH-IBGZPJMESA-N
MW354.52 g/mol
LogP3.94
Rot. Bonds7

About (1S)-N'-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine

(1S)-N'-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine (PubChem CID 9453083) has the molecular formula C20H26N4S and a molecular weight of 354.52 g/mol. Its IUPAC name is (1S)-N'-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine.

Molecular Properties

Compound Name(1S)-N'-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
PubChem CID9453083
Molecular FormulaC20H26N4S
Molecular Weight354.52 g/mol
Exact Mass354.19
IUPAC Name(1S)-N'-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
SMILESCc1nn(-c2ccccc2)c(C)c1CNC[C@@H](c1cccs1)N(C)C
InChIInChI=1S/C20H26N4S/c1-15-18(16(2)24(22-15)17-9-6-5-7-10-17)13-21-14-19(23(3)4)20-11-8-12-25-20/h5-12,19,21H,13-14H2,1-4H3/t19-/m0/s1
InChIKeyVNKPJRHUGCXQSH-IBGZPJMESA-N
XLogP3.94
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-N'-[[5-(dimethylamino)-1,3-dimethylpyrazol-4-yl]methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
CID 94823154
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2,3-dimethylbutan-1-amine
CID 64571084
2-cyclopropyl-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]propan-1-amine
CID 115592625
1-cyclopropyl-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]ethanol
CID 63294865
1-[4-[(dimethylamino)methyl]phenyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]methanamine
CID 8851232
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]ethanol
CID 43406566
1-N-[[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 154741292
N'-[(1,5-dimethylpyrazol-4-yl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
CID 79578963
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-(1,2-oxazol-5-yl)methanamine
CID 103605624
N,N-dimethyl-N'-(1,3-thiazol-2-ylmethyl)-1-thiophen-2-ylethane-1,2-diamine
CID 55208645
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]hexan-1-amine
CID 43406597
1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
CID 60979174

Frequently Asked Questions

What is the IUPAC name of (1S)-N'-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine?
The IUPAC name of (1S)-N'-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine (CID 9453083) is (1S)-N'-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine.
What is the SMILES notation for (1S)-N'-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine?
The canonical SMILES for (1S)-N'-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine is Cc1nn(-c2ccccc2)c(C)c1CNC[C@@H](c1cccs1)N(C)C.
What is the InChIKey of (1S)-N'-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine?
The InChIKey is VNKPJRHUGCXQSH-IBGZPJMESA-N. The full InChI is InChI=1S/C20H26N4S/c1-15-18(16(2)24(22-15)17-9-6-5-7-10-17)13-21-14-19(23(3)4)20-11-8-12-25-20/h5-12,19,21H,13-14H2,1-4H3/t19-/m0/s1.
What are the key properties of (1S)-N'-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine?
(1S)-N'-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine has a molecular weight of 354.52 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N'-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine is sourced from PubChem (CID 9453083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).