2-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-21,23-dihydroporphyrin

C35H22ClFN6 — CID 157085033

IUPAC2-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-21,23-dihydroporphyrin
SMILESFc1ccc(-n2cc(-c3cc4cc5nc(cc6ccc(cc7nc(cc3[nH]4)C=C7)[nH]6)C=C5)c(-c3ccccc3Cl)n2)cc1
InChIInChI=1S/C35H22ClFN6/c36-33-4-2-1-3-30(33)35-32(20-43(42-35)29-13-5-21(37)6-14-29)31-18-28-17-26-10-9-24(39-26)15-22-7-8-23(38-22)16-25-11-12-27(40-25)19-34(31)41-28/h1-20,38,41H/b22-15-,23-16-,24-15-,25-16-,26-17-,27-19-,28-17-,34-19-
InChIKeyADZKVAXHAKJEEY-LUCQOUKQSA-N
MW581.05 g/mol
LogP8.97
Rot. Bonds3

About 2-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-21,23-dihydroporphyrin

2-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-21,23-dihydroporphyrin (PubChem CID 157085033) has the molecular formula C35H22ClFN6 and a molecular weight of 581.05 g/mol. Its IUPAC name is 2-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-21,23-dihydroporphyrin.

Molecular Properties

Compound Name2-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-21,23-dihydroporphyrin
PubChem CID157085033
Molecular FormulaC35H22ClFN6
Molecular Weight581.05 g/mol
Exact Mass580.16
IUPAC Name2-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-21,23-dihydroporphyrin
SMILESFc1ccc(-n2cc(-c3cc4cc5nc(cc6ccc(cc7nc(cc3[nH]4)C=C7)[nH]6)C=C5)c(-c3ccccc3Cl)n2)cc1
InChIInChI=1S/C35H22ClFN6/c36-33-4-2-1-3-30(33)35-32(20-43(42-35)29-13-5-21(37)6-14-29)31-18-28-17-26-10-9-24(39-26)15-22-7-8-23(38-22)16-25-11-12-27(40-25)19-34(31)41-28/h1-20,38,41H/b22-15-,23-16-,24-15-,25-16-,26-17-,27-19-,28-17-,34-19-
InChIKeyADZKVAXHAKJEEY-LUCQOUKQSA-N
XLogP8.97
TPSA75.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.05
LogP ≤ 58.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)-4-pyrazolyl]methyl]-2-(2-pyridinyl)ethanamine
CID 16188430
N-{[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(3-pyridinyl)ethanamine
CID 16190444
N-{[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(4-pyridinyl)ethanamine
CID 16191367
3-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-(2-phenyl-1H-indol-3-yl)methyl]-2-phenyl-1H-indole
CID 25223544
1-(4-chlorophenyl)-4-[5-(4-chlorophenyl)-2-(4-fluorophenyl)-1H-pyrrol-3-yl]-3-(4-methylphenyl)pyrazole
CID 72198802
5,10,15,20-Tetrakis(1,2-dimethylpyrazol-2-ium-4-yl)-21,22,23,24-tetrahydroporphyrin
CID 53980392
5-(4-Pyridyl)-10,15,20-triphenyl-porphyrin dichloride
CID 141374002
5,10,15,20-Tetra-1H-pyrazol-4-yl-21H,23H-porphine
CID 141422818
1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]methanamine
CID 25366039
N-{[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(1H-pyrazol-4-yl)ethanamine
CID 28390907
1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]methanamine
CID 42511666
1-(2-chloro-6-fluorophenyl)-2-(1H-pyrazol-3-ylmethyl)-2,3,4,9-tetrahydro-1H-beta-carboline
CID 45177647

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-21,23-dihydroporphyrin?
The IUPAC name of 2-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-21,23-dihydroporphyrin (CID 157085033) is 2-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-21,23-dihydroporphyrin.
What is the SMILES notation for 2-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-21,23-dihydroporphyrin?
The canonical SMILES for 2-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-21,23-dihydroporphyrin is Fc1ccc(-n2cc(-c3cc4cc5nc(cc6ccc(cc7nc(cc3[nH]4)C=C7)[nH]6)C=C5)c(-c3ccccc3Cl)n2)cc1.
What is the InChIKey of 2-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-21,23-dihydroporphyrin?
The InChIKey is ADZKVAXHAKJEEY-LUCQOUKQSA-N. The full InChI is InChI=1S/C35H22ClFN6/c36-33-4-2-1-3-30(33)35-32(20-43(42-35)29-13-5-21(37)6-14-29)31-18-28-17-26-10-9-24(39-26)15-22-7-8-23(38-22)16-25-11-12-27(40-25)19-34(31)41-28/h1-20,38,41H/b22-15-,23-16-,24-15-,25-16-,26-17-,27-19-,28-17-,34-19-.
What are the key properties of 2-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-21,23-dihydroporphyrin?
2-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-21,23-dihydroporphyrin has a molecular weight of 581.05 g/mol, XLogP of 8.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-21,23-dihydroporphyrin is sourced from PubChem (CID 157085033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).