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

C19H23F2N3 — CID 90448507

IUPAC3-(4,5-difluorocyclohexa-2,4-dien-1-yl)-N-methyl-3-[4-(1H-pyrazol-4-yl)cyclohexa-1,3-dien-1-yl]propan-1-amine
SMILESCNCCC(C1=CC=C(c2cn[nH]c2)CC1)C1C=CC(F)=C(F)C1
InChIInChI=1S/C19H23F2N3/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/h2,4,6-7,11-12,15,17,22H,3,5,8-10H2,1H3,(H,23,24)
InChIKeyQADKXNYFNYKBSH-UHFFFAOYSA-N
MW331.41 g/mol
LogP4.47
Rot. Bonds6

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

3-(4,5-difluorocyclohexa-2,4-dien-1-yl)-N-methyl-3-[4-(1H-pyrazol-4-yl)cyclohexa-1,3-dien-1-yl]propan-1-amine (PubChem CID 90448507) has the molecular formula C19H23F2N3 and a molecular weight of 331.41 g/mol. Its IUPAC name is 3-(4,5-difluorocyclohexa-2,4-dien-1-yl)-N-methyl-3-[4-(1H-pyrazol-4-yl)cyclohexa-1,3-dien-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-(4,5-difluorocyclohexa-2,4-dien-1-yl)-N-methyl-3-[4-(1H-pyrazol-4-yl)cyclohexa-1,3-dien-1-yl]propan-1-amine
PubChem CID90448507
Molecular FormulaC19H23F2N3
Molecular Weight331.41 g/mol
Exact Mass331.19
IUPAC Name3-(4,5-difluorocyclohexa-2,4-dien-1-yl)-N-methyl-3-[4-(1H-pyrazol-4-yl)cyclohexa-1,3-dien-1-yl]propan-1-amine
SMILESCNCCC(C1=CC=C(c2cn[nH]c2)CC1)C1C=CC(F)=C(F)C1
InChIInChI=1S/C19H23F2N3/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/h2,4,6-7,11-12,15,17,22H,3,5,8-10H2,1H3,(H,23,24)
InChIKeyQADKXNYFNYKBSH-UHFFFAOYSA-N
XLogP4.47
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Related Compounds

CID 11174331
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CID 11348006
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CID 11770884
CID 11770884
CID 59446612
CID 59446612
CID 59446695
CID 59446695
CID 67540192
CID 67540192
CID 71143290
CID 71143290
CID 71182608
CID 71182608
CID 89962145
CID 89962145
CID 90448506
CID 90448506
CID 134466623
CID 134466623
CID 138549316
CID 138549316

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)cyclohexa-1,3-dien-1-yl]propan-1-amine?
The IUPAC name of 3-(4,5-difluorocyclohexa-2,4-dien-1-yl)-N-methyl-3-[4-(1H-pyrazol-4-yl)cyclohexa-1,3-dien-1-yl]propan-1-amine (CID 90448507) is 3-(4,5-difluorocyclohexa-2,4-dien-1-yl)-N-methyl-3-[4-(1H-pyrazol-4-yl)cyclohexa-1,3-dien-1-yl]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)cyclohexa-1,3-dien-1-yl]propan-1-amine?
The canonical SMILES for 3-(4,5-difluorocyclohexa-2,4-dien-1-yl)-N-methyl-3-[4-(1H-pyrazol-4-yl)cyclohexa-1,3-dien-1-yl]propan-1-amine is CNCCC(C1=CC=C(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)cyclohexa-1,3-dien-1-yl]propan-1-amine?
The InChIKey is QADKXNYFNYKBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N3/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/h2,4,6-7,11-12,15,17,22H,3,5,8-10H2,1H3,(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)cyclohexa-1,3-dien-1-yl]propan-1-amine?
3-(4,5-difluorocyclohexa-2,4-dien-1-yl)-N-methyl-3-[4-(1H-pyrazol-4-yl)cyclohexa-1,3-dien-1-yl]propan-1-amine has a molecular weight of 331.41 g/mol, XLogP of 4.47, 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)cyclohexa-1,3-dien-1-yl]propan-1-amine is sourced from PubChem (CID 90448507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).