3-(4,5-difluorocyclohexa-2,4-dien-1-yl)-N-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]propan-1-amine

C19H21F2N3 — CID 71182608

IUPAC3-(4,5-difluorocyclohexa-2,4-dien-1-yl)-N-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]propan-1-amine
SMILESCNCCC(c1ccc(-c2cn[nH]c2)cc1)C1C=CC(F)=C(F)C1
InChIInChI=1S/C19H21F2N3/c1-22-9-8-17(15-6-7-18(20)19(21)10-15)14-4-2-13(3-5-14)16-11-23-24-12-16/h2-7,11-12,15,17,22H,8-10H2,1H3,(H,23,24)
InChIKeySFCYZLVLQSPHLL-UHFFFAOYSA-N
MW329.39 g/mol
LogP4.50
Rot. Bonds6

About 3-(4,5-difluorocyclohexa-2,4-dien-1-yl)-N-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]propan-1-amine

3-(4,5-difluorocyclohexa-2,4-dien-1-yl)-N-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]propan-1-amine (PubChem CID 71182608) has the molecular formula C19H21F2N3 and a molecular weight of 329.39 g/mol. Its IUPAC name is 3-(4,5-difluorocyclohexa-2,4-dien-1-yl)-N-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]propan-1-amine.

Molecular Properties

Compound Name3-(4,5-difluorocyclohexa-2,4-dien-1-yl)-N-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]propan-1-amine
PubChem CID71182608
Molecular FormulaC19H21F2N3
Molecular Weight329.39 g/mol
Exact Mass329.17
IUPAC Name3-(4,5-difluorocyclohexa-2,4-dien-1-yl)-N-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]propan-1-amine
SMILESCNCCC(c1ccc(-c2cn[nH]c2)cc1)C1C=CC(F)=C(F)C1
InChIInChI=1S/C19H21F2N3/c1-22-9-8-17(15-6-7-18(20)19(21)10-15)14-4-2-13(3-5-14)16-11-23-24-12-16/h2-7,11-12,15,17,22H,8-10H2,1H3,(H,23,24)
InChIKeySFCYZLVLQSPHLL-UHFFFAOYSA-N
XLogP4.50
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4,5-difluorocyclohexa-2,4-dien-1-yl)-N-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]propan-1-amine?
The IUPAC name of 3-(4,5-difluorocyclohexa-2,4-dien-1-yl)-N-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]propan-1-amine (CID 71182608) is 3-(4,5-difluorocyclohexa-2,4-dien-1-yl)-N-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]propan-1-amine.
What is the SMILES notation for 3-(4,5-difluorocyclohexa-2,4-dien-1-yl)-N-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]propan-1-amine?
The canonical SMILES for 3-(4,5-difluorocyclohexa-2,4-dien-1-yl)-N-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]propan-1-amine is CNCCC(c1ccc(-c2cn[nH]c2)cc1)C1C=CC(F)=C(F)C1.
What is the InChIKey of 3-(4,5-difluorocyclohexa-2,4-dien-1-yl)-N-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]propan-1-amine?
The InChIKey is SFCYZLVLQSPHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3/c1-22-9-8-17(15-6-7-18(20)19(21)10-15)14-4-2-13(3-5-14)16-11-23-24-12-16/h2-7,11-12,15,17,22H,8-10H2,1H3,(H,23,24).
What are the key properties of 3-(4,5-difluorocyclohexa-2,4-dien-1-yl)-N-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]propan-1-amine?
3-(4,5-difluorocyclohexa-2,4-dien-1-yl)-N-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]propan-1-amine has a molecular weight of 329.39 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-difluorocyclohexa-2,4-dien-1-yl)-N-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]propan-1-amine is sourced from PubChem (CID 71182608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).