6-(3-cyclopropyl-1H-pyrazol-5-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]cyclohexa-1,3-dien-1-amine

C20H22FN3 — CID 141148685

IUPAC6-(3-cyclopropyl-1H-pyrazol-5-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]cyclohexa-1,3-dien-1-amine
SMILESC[C@H](NC1=CC=CCC1c1cc(C2CC2)n[nH]1)c1ccc(F)cc1
InChIInChI=1S/C20H22FN3/c1-13(14-8-10-16(21)11-9-14)22-18-5-3-2-4-17(18)20-12-19(23-24-20)15-6-7-15/h2-3,5,8-13,15,17,22H,4,6-7H2,1H3,(H,23,24)/t13-,17?/m0/s1
InChIKeyDXTPHMDEEXGROC-CWQZNGJJSA-N
MW323.42 g/mol
LogP4.70
Rot. Bonds5

About 6-(3-cyclopropyl-1H-pyrazol-5-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]cyclohexa-1,3-dien-1-amine

6-(3-cyclopropyl-1H-pyrazol-5-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]cyclohexa-1,3-dien-1-amine (PubChem CID 141148685) has the molecular formula C20H22FN3 and a molecular weight of 323.42 g/mol. Its IUPAC name is 6-(3-cyclopropyl-1H-pyrazol-5-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]cyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name6-(3-cyclopropyl-1H-pyrazol-5-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]cyclohexa-1,3-dien-1-amine
PubChem CID141148685
Molecular FormulaC20H22FN3
Molecular Weight323.42 g/mol
Exact Mass323.18
IUPAC Name6-(3-cyclopropyl-1H-pyrazol-5-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]cyclohexa-1,3-dien-1-amine
SMILESC[C@H](NC1=CC=CCC1c1cc(C2CC2)n[nH]1)c1ccc(F)cc1
InChIInChI=1S/C20H22FN3/c1-13(14-8-10-16(21)11-9-14)22-18-5-3-2-4-17(18)20-12-19(23-24-20)15-6-7-15/h2-3,5,8-13,15,17,22H,4,6-7H2,1H3,(H,23,24)/t13-,17?/m0/s1
InChIKeyDXTPHMDEEXGROC-CWQZNGJJSA-N
XLogP4.70
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(3-cyclopropyl-1H-pyrazol-5-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]cyclohexa-1,3-dien-1-amine?
The IUPAC name of 6-(3-cyclopropyl-1H-pyrazol-5-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]cyclohexa-1,3-dien-1-amine (CID 141148685) is 6-(3-cyclopropyl-1H-pyrazol-5-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]cyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 6-(3-cyclopropyl-1H-pyrazol-5-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]cyclohexa-1,3-dien-1-amine?
The canonical SMILES for 6-(3-cyclopropyl-1H-pyrazol-5-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]cyclohexa-1,3-dien-1-amine is C[C@H](NC1=CC=CCC1c1cc(C2CC2)n[nH]1)c1ccc(F)cc1.
What is the InChIKey of 6-(3-cyclopropyl-1H-pyrazol-5-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]cyclohexa-1,3-dien-1-amine?
The InChIKey is DXTPHMDEEXGROC-CWQZNGJJSA-N. The full InChI is InChI=1S/C20H22FN3/c1-13(14-8-10-16(21)11-9-14)22-18-5-3-2-4-17(18)20-12-19(23-24-20)15-6-7-15/h2-3,5,8-13,15,17,22H,4,6-7H2,1H3,(H,23,24)/t13-,17?/m0/s1.
What are the key properties of 6-(3-cyclopropyl-1H-pyrazol-5-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]cyclohexa-1,3-dien-1-amine?
6-(3-cyclopropyl-1H-pyrazol-5-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]cyclohexa-1,3-dien-1-amine has a molecular weight of 323.42 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-cyclopropyl-1H-pyrazol-5-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]cyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 141148685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).