N-[[5-(3,4-difluorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methyl]cyclopropanamine

C15H17F2N3S — CID 63807981

IUPACN-[[5-(3,4-difluorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methyl]cyclopropanamine
SMILESCc1nn(C)c(Sc2ccc(F)c(F)c2)c1CNC1CC1
InChIInChI=1S/C15H17F2N3S/c1-9-12(8-18-10-3-4-10)15(20(2)19-9)21-11-5-6-13(16)14(17)7-11/h5-7,10,18H,3-4,8H2,1-2H3
InChIKeyJKZLGHXVEGPREE-UHFFFAOYSA-N
MW309.38 g/mol
LogP3.41
Rot. Bonds5

About N-[[5-(3,4-difluorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methyl]cyclopropanamine

N-[[5-(3,4-difluorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methyl]cyclopropanamine (PubChem CID 63807981) has the molecular formula C15H17F2N3S and a molecular weight of 309.38 g/mol. Its IUPAC name is N-[[5-(3,4-difluorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[5-(3,4-difluorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methyl]cyclopropanamine
PubChem CID63807981
Molecular FormulaC15H17F2N3S
Molecular Weight309.38 g/mol
Exact Mass309.11
IUPAC NameN-[[5-(3,4-difluorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methyl]cyclopropanamine
SMILESCc1nn(C)c(Sc2ccc(F)c(F)c2)c1CNC1CC1
InChIInChI=1S/C15H17F2N3S/c1-9-12(8-18-10-3-4-10)15(20(2)19-9)21-11-5-6-13(16)14(17)7-11/h5-7,10,18H,3-4,8H2,1-2H3
InChIKeyJKZLGHXVEGPREE-UHFFFAOYSA-N
XLogP3.41
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-1,3-dimethylpyrazol-4-yl]methyl]cyclopropanamine
CID 102926098
N-[[2-fluoro-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]methyl]cyclopropanamine
CID 61033411
N-[[1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazol-4-yl]methyl]cyclopropanamine
CID 63814528
N-[[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]cyclopropanamine
CID 55239058
N-[[1,3-dimethyl-5-(2-methyloxolan-3-yl)sulfanylpyrazol-4-yl]methyl]cyclopropanamine
CID 107761321
N-[2-(3,4-difluorophenyl)sulfanylpropyl]cyclopropanamine
CID 62576350
5-[4-[(cyclopropylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 63804974
N-[[5-(2,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]cyclopropanamine
CID 43283266
N-[[5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]cyclopropanamine
CID 60999932
methyl 3-[4-[(cyclopropylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylpropanoate
CID 63809082
N-[[1-[(4-chloro-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]cyclopropanamine
CID 114851495
4-[(cyclopropylamino)methyl]-N,N-diethyl-1,3-dimethylpyrazol-5-amine
CID 43280325

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3,4-difluorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[5-(3,4-difluorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methyl]cyclopropanamine (CID 63807981) is N-[[5-(3,4-difluorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[5-(3,4-difluorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[5-(3,4-difluorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methyl]cyclopropanamine is Cc1nn(C)c(Sc2ccc(F)c(F)c2)c1CNC1CC1.
What is the InChIKey of N-[[5-(3,4-difluorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methyl]cyclopropanamine?
The InChIKey is JKZLGHXVEGPREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N3S/c1-9-12(8-18-10-3-4-10)15(20(2)19-9)21-11-5-6-13(16)14(17)7-11/h5-7,10,18H,3-4,8H2,1-2H3.
What are the key properties of N-[[5-(3,4-difluorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methyl]cyclopropanamine?
N-[[5-(3,4-difluorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methyl]cyclopropanamine has a molecular weight of 309.38 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3,4-difluorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methyl]cyclopropanamine is sourced from PubChem (CID 63807981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).