N-[[1-[(4-chloro-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]cyclopropanamine

C16H19ClFN3 — CID 114851495

IUPACN-[[1-[(4-chloro-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]cyclopropanamine
SMILESCc1nn(Cc2ccc(Cl)cc2F)c(C)c1CNC1CC1
InChIInChI=1S/C16H19ClFN3/c1-10-15(8-19-14-5-6-14)11(2)21(20-10)9-12-3-4-13(17)7-16(12)18/h3-4,7,14,19H,5-6,8-9H2,1-2H3
InChIKeyCMDNTCWUWJAFOT-UHFFFAOYSA-N
MW307.80 g/mol
LogP3.59
Rot. Bonds5

About N-[[1-[(4-chloro-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]cyclopropanamine

N-[[1-[(4-chloro-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]cyclopropanamine (PubChem CID 114851495) has the molecular formula C16H19ClFN3 and a molecular weight of 307.80 g/mol. Its IUPAC name is N-[[1-[(4-chloro-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[1-[(4-chloro-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]cyclopropanamine
PubChem CID114851495
Molecular FormulaC16H19ClFN3
Molecular Weight307.80 g/mol
Exact Mass307.13
IUPAC NameN-[[1-[(4-chloro-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]cyclopropanamine
SMILESCc1nn(Cc2ccc(Cl)cc2F)c(C)c1CNC1CC1
InChIInChI=1S/C16H19ClFN3/c1-10-15(8-19-14-5-6-14)11(2)21(20-10)9-12-3-4-13(17)7-16(12)18/h3-4,7,14,19H,5-6,8-9H2,1-2H3
InChIKeyCMDNTCWUWJAFOT-UHFFFAOYSA-N
XLogP3.59
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.80
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-[(4-chloro-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine
CID 114851493
N-[[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]cyclopropanamine
CID 43648043
N-[[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]cyclopropanamine
CID 43410533
N-[[2-[(4-chloro-2-fluorophenyl)methyl]pyrazol-3-yl]methyl]cyclopropanamine
CID 114859878
N-[[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]methyl]cyclopropanamine
CID 43648088
N-[[3,5-dimethyl-1-(pyridin-3-ylmethyl)pyrazol-4-yl]methyl]cyclopropanamine
CID 43648091
N-[[3,5-dimethyl-1-(1,3-thiazol-4-ylmethyl)pyrazol-4-yl]methyl]cyclopropanamine
CID 43648111
N-[[3,5-dimethyl-1-(1,2,4-oxadiazol-3-ylmethyl)pyrazol-4-yl]methyl]cyclopropanamine
CID 43648107
N-[[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]cyclopropanamine
CID 62447884
N-[(4-chloro-2-fluorophenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine
CID 114842619
N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-2-methylcyclopropan-1-amine
CID 119122258
N-[[1-[(3-chloro-4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methyl]cyclopropanamine
CID 103041569

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-chloro-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[1-[(4-chloro-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]cyclopropanamine (CID 114851495) is N-[[1-[(4-chloro-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[1-[(4-chloro-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[1-[(4-chloro-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]cyclopropanamine is Cc1nn(Cc2ccc(Cl)cc2F)c(C)c1CNC1CC1.
What is the InChIKey of N-[[1-[(4-chloro-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]cyclopropanamine?
The InChIKey is CMDNTCWUWJAFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFN3/c1-10-15(8-19-14-5-6-14)11(2)21(20-10)9-12-3-4-13(17)7-16(12)18/h3-4,7,14,19H,5-6,8-9H2,1-2H3.
What are the key properties of N-[[1-[(4-chloro-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]cyclopropanamine?
N-[[1-[(4-chloro-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]cyclopropanamine has a molecular weight of 307.80 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-chloro-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]cyclopropanamine is sourced from PubChem (CID 114851495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).