N-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]cyclopropanamine

C14H16FN3 — CID 54980393

IUPACN-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]cyclopropanamine
SMILESCn1cc(-c2ccc(CNC3CC3)c(F)c2)cn1
InChIInChI=1S/C14H16FN3/c1-18-9-12(8-17-18)10-2-3-11(14(15)6-10)7-16-13-4-5-13/h2-3,6,8-9,13,16H,4-5,7H2,1H3
InChIKeyKXDXKIZCBAGVQO-UHFFFAOYSA-N
MW245.30 g/mol
LogP2.48
Rot. Bonds4

About N-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]cyclopropanamine

N-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]cyclopropanamine (PubChem CID 54980393) has the molecular formula C14H16FN3 and a molecular weight of 245.30 g/mol. Its IUPAC name is N-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]cyclopropanamine
PubChem CID54980393
Molecular FormulaC14H16FN3
Molecular Weight245.30 g/mol
Exact Mass245.13
IUPAC NameN-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]cyclopropanamine
SMILESCn1cc(-c2ccc(CNC3CC3)c(F)c2)cn1
InChIInChI=1S/C14H16FN3/c1-18-9-12(8-17-18)10-2-3-11(14(15)6-10)7-16-13-4-5-13/h2-3,6,8-9,13,16H,4-5,7H2,1H3
InChIKeyKXDXKIZCBAGVQO-UHFFFAOYSA-N
XLogP2.48
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]cyclopropanamine (CID 54980393) is N-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]cyclopropanamine is Cn1cc(-c2ccc(CNC3CC3)c(F)c2)cn1.
What is the InChIKey of N-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]cyclopropanamine?
The InChIKey is KXDXKIZCBAGVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3/c1-18-9-12(8-17-18)10-2-3-11(14(15)6-10)7-16-13-4-5-13/h2-3,6,8-9,13,16H,4-5,7H2,1H3.
What are the key properties of N-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]cyclopropanamine?
N-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]cyclopropanamine has a molecular weight of 245.30 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]cyclopropanamine is sourced from PubChem (CID 54980393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).