(1R)-N'-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine

C14H21ClN4S — CID 94187195

IUPAC(1R)-N'-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine
SMILESCc1nn(C)c(Cl)c1CNC[C@@H](c1ccsc1)N(C)C
InChIInChI=1S/C14H21ClN4S/c1-10-12(14(15)19(4)17-10)7-16-8-13(18(2)3)11-5-6-20-9-11/h5-6,9,13,16H,7-8H2,1-4H3/t13-/m0/s1
InChIKeyKDBDFRAZJIGVNQ-ZDUSSCGKSA-N
MW312.87 g/mol
LogP2.84
Rot. Bonds6

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

(1R)-N'-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine (PubChem CID 94187195) has the molecular formula C14H21ClN4S and a molecular weight of 312.87 g/mol. Its IUPAC name is (1R)-N'-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine.

Molecular Properties

Compound Name(1R)-N'-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine
PubChem CID94187195
Molecular FormulaC14H21ClN4S
Molecular Weight312.87 g/mol
Exact Mass312.12
IUPAC Name(1R)-N'-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine
SMILESCc1nn(C)c(Cl)c1CNC[C@@H](c1ccsc1)N(C)C
InChIInChI=1S/C14H21ClN4S/c1-10-12(14(15)19(4)17-10)7-16-8-13(18(2)3)11-5-6-20-9-11/h5-6,9,13,16H,7-8H2,1-4H3/t13-/m0/s1
InChIKeyKDBDFRAZJIGVNQ-ZDUSSCGKSA-N
XLogP2.84
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.87
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R)-N'-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine?
The IUPAC name of (1R)-N'-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine (CID 94187195) is (1R)-N'-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine.
What is the SMILES notation for (1R)-N'-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine?
The canonical SMILES for (1R)-N'-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine is Cc1nn(C)c(Cl)c1CNC[C@@H](c1ccsc1)N(C)C.
What is the InChIKey of (1R)-N'-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine?
The InChIKey is KDBDFRAZJIGVNQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H21ClN4S/c1-10-12(14(15)19(4)17-10)7-16-8-13(18(2)3)11-5-6-20-9-11/h5-6,9,13,16H,7-8H2,1-4H3/t13-/m0/s1.
What are the key properties of (1R)-N'-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine?
(1R)-N'-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine has a molecular weight of 312.87 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N'-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine is sourced from PubChem (CID 94187195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).