N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-4-fluoroaniline

C22H17ClFN3 — CID 70696757

IUPACN-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-4-fluoroaniline
SMILESFc1ccc(NCc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H17ClFN3/c23-18-8-6-16(7-9-18)22-17(14-25-20-12-10-19(24)11-13-20)15-27(26-22)21-4-2-1-3-5-21/h1-13,15,25H,14H2
InChIKeyDVKFWILUMWKLIE-UHFFFAOYSA-N
MW377.85 g/mol
LogP5.94
Rot. Bonds5

About N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-4-fluoroaniline

N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-4-fluoroaniline (PubChem CID 70696757) has the molecular formula C22H17ClFN3 and a molecular weight of 377.85 g/mol. Its IUPAC name is N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-4-fluoroaniline.

Molecular Properties

Compound NameN-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-4-fluoroaniline
PubChem CID70696757
Molecular FormulaC22H17ClFN3
Molecular Weight377.85 g/mol
Exact Mass377.11
IUPAC NameN-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-4-fluoroaniline
SMILESFc1ccc(NCc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H17ClFN3/c23-18-8-6-16(7-9-18)22-17(14-25-20-12-10-19(24)11-13-20)15-27(26-22)21-4-2-1-3-5-21/h1-13,15,25H,14H2
InChIKeyDVKFWILUMWKLIE-UHFFFAOYSA-N
XLogP5.94
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.85
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-3-(4-chlorophenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde oxime
CID 5344074
Arylpyrazole, 9
CID 44143409
(1R)-1-(3-chlorophenyl)-N-((1-(4-(trifluoromethyl)phenyl)-1H-pyrazol-3-yl)methyl)ethanamine
CID 44543088
5-(4-Chlorophenyl)-1,3-diphenylpyrazole
CID 280869
4-(chloromethyl)-1,3-diphenyl-1H-pyrazole
CID 2333908
N-[[1-(2,4-difluorophenyl)-3-(o-tolyl)pyrazol-4-yl]methyl]-N',N'-dimethyl-ethane-1,2-diamine
CID 16187218
N-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)-4-pyrazolyl]methyl]-2-(2-pyridinyl)ethanamine
CID 16188430
N-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}cyclopropanamine
CID 16190090
N-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-1-(1-methyl-1H-pyrazol-4-yl)ethanamine
CID 16192289
1-benzyl-3-(4-chlorophenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine
CID 53324535
N-[3,5-bis(trifluoromethyl)phenyl]-1-[5-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine
CID 60150528
N-[[3-(4-chlorophenyl)-1-(2,4-difluorophenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
CID 72546285

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-4-fluoroaniline?
The IUPAC name of N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-4-fluoroaniline (CID 70696757) is N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-4-fluoroaniline.
What is the SMILES notation for N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-4-fluoroaniline?
The canonical SMILES for N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-4-fluoroaniline is Fc1ccc(NCc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-4-fluoroaniline?
The InChIKey is DVKFWILUMWKLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN3/c23-18-8-6-16(7-9-18)22-17(14-25-20-12-10-19(24)11-13-20)15-27(26-22)21-4-2-1-3-5-21/h1-13,15,25H,14H2.
What are the key properties of N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-4-fluoroaniline?
N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-4-fluoroaniline has a molecular weight of 377.85 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-4-fluoroaniline is sourced from PubChem (CID 70696757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).