N-[[1-[(2-chloro-5-fluorophenyl)methyl]pyrazol-3-yl]methyl]propan-1-amine

C14H17ClFN3 — CID 102620396

IUPACN-[[1-[(2-chloro-5-fluorophenyl)methyl]pyrazol-3-yl]methyl]propan-1-amine
SMILESCCCNCc1ccn(Cc2cc(F)ccc2Cl)n1
InChIInChI=1S/C14H17ClFN3/c1-2-6-17-9-13-5-7-19(18-13)10-11-8-12(16)3-4-14(11)15/h3-5,7-8,17H,2,6,9-10H2,1H3
InChIKeyFZLOGVDCVXJSEZ-UHFFFAOYSA-N
MW281.76 g/mol
LogP3.22
Rot. Bonds6

About N-[[1-[(2-chloro-5-fluorophenyl)methyl]pyrazol-3-yl]methyl]propan-1-amine

N-[[1-[(2-chloro-5-fluorophenyl)methyl]pyrazol-3-yl]methyl]propan-1-amine (PubChem CID 102620396) has the molecular formula C14H17ClFN3 and a molecular weight of 281.76 g/mol. Its IUPAC name is N-[[1-[(2-chloro-5-fluorophenyl)methyl]pyrazol-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[(2-chloro-5-fluorophenyl)methyl]pyrazol-3-yl]methyl]propan-1-amine
PubChem CID102620396
Molecular FormulaC14H17ClFN3
Molecular Weight281.76 g/mol
Exact Mass281.11
IUPAC NameN-[[1-[(2-chloro-5-fluorophenyl)methyl]pyrazol-3-yl]methyl]propan-1-amine
SMILESCCCNCc1ccn(Cc2cc(F)ccc2Cl)n1
InChIInChI=1S/C14H17ClFN3/c1-2-6-17-9-13-5-7-19(18-13)10-11-8-12(16)3-4-14(11)15/h3-5,7-8,17H,2,6,9-10H2,1H3
InChIKeyFZLOGVDCVXJSEZ-UHFFFAOYSA-N
XLogP3.22
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.76
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[1-[(2-chloro-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine
CID 102617084
N-[[1-[(5-fluoro-2-methylphenyl)methyl]pyrazol-3-yl]methyl]-2-methylpropan-1-amine
CID 105375458
N-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]propan-1-amine
CID 122168966
1-[(2-chloro-5-fluorophenyl)methyl]pyrazol-3-amine
CID 102616038
N-[2-[1-[(2-chloro-5-fluorophenyl)methyl]imidazol-4-yl]ethyl]propan-1-amine
CID 102619765
1-[(2-chloro-5-fluorophenyl)methyl]pyrazole
CID 102620264
N-[[1-[(4-chloro-2-fluorophenyl)methyl]pyrazol-3-yl]methyl]-2-methylpropan-1-amine
CID 114859898
N-[[1-(1,3-thiazol-5-ylmethyl)pyrazol-3-yl]methyl]propan-1-amine
CID 112644586
N-[[1-[(2,3-dichlorophenyl)methyl]pyrazol-3-yl]methyl]-2-methoxyethanamine
CID 107310255
N-[[1-[(2,5-dichlorophenyl)methyl]pyrazol-3-yl]methyl]cyclopropanamine
CID 65315951
N-[(2-chloro-5-fluorophenyl)methyl]-3,3-dimethylbutan-1-amine
CID 102616001
[1-[(2-chloro-5-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methanamine
CID 102619772

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-chloro-5-fluorophenyl)methyl]pyrazol-3-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[(2-chloro-5-fluorophenyl)methyl]pyrazol-3-yl]methyl]propan-1-amine (CID 102620396) is N-[[1-[(2-chloro-5-fluorophenyl)methyl]pyrazol-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[(2-chloro-5-fluorophenyl)methyl]pyrazol-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[(2-chloro-5-fluorophenyl)methyl]pyrazol-3-yl]methyl]propan-1-amine is CCCNCc1ccn(Cc2cc(F)ccc2Cl)n1.
What is the InChIKey of N-[[1-[(2-chloro-5-fluorophenyl)methyl]pyrazol-3-yl]methyl]propan-1-amine?
The InChIKey is FZLOGVDCVXJSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFN3/c1-2-6-17-9-13-5-7-19(18-13)10-11-8-12(16)3-4-14(11)15/h3-5,7-8,17H,2,6,9-10H2,1H3.
What are the key properties of N-[[1-[(2-chloro-5-fluorophenyl)methyl]pyrazol-3-yl]methyl]propan-1-amine?
N-[[1-[(2-chloro-5-fluorophenyl)methyl]pyrazol-3-yl]methyl]propan-1-amine has a molecular weight of 281.76 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-chloro-5-fluorophenyl)methyl]pyrazol-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 102620396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).