N-[5-[1-(3,4-dichlorophenyl)-5-(4-fluorophenyl)pyrazol-3-yl]-2-pyridinyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine

C28H30Cl2FN5 — CID 71718912

IUPACN-[5-[1-(3,4-dichlorophenyl)-5-(4-fluorophenyl)pyrazol-3-yl]-2-pyridinyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
SMILESCC(C)N(CCNc1ccc(-c2cc(-c3ccc(F)cc3)n(-c3ccc(Cl)c(Cl)c3)n2)cn1)C(C)C
InChIInChI=1S/C28H30Cl2FN5/c1-18(2)35(19(3)4)14-13-32-28-12-7-21(17-33-28)26-16-27(20-5-8-22(31)9-6-20)36(34-26)23-10-11-24(29)25(30)15-23/h5-12,15-19H,13-14H2,1-4H3,(H,32,33)
InChIKeyYTGGJNQGVUZUCW-UHFFFAOYSA-N
MW526.49 g/mol
LogP7.58
Rot. Bonds9

About N-[5-[1-(3,4-dichlorophenyl)-5-(4-fluorophenyl)pyrazol-3-yl]-2-pyridinyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine

N-[5-[1-(3,4-dichlorophenyl)-5-(4-fluorophenyl)pyrazol-3-yl]-2-pyridinyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine (PubChem CID 71718912) has the molecular formula C28H30Cl2FN5 and a molecular weight of 526.49 g/mol. Its IUPAC name is N-[5-[1-(3,4-dichlorophenyl)-5-(4-fluorophenyl)pyrazol-3-yl]-2-pyridinyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[5-[1-(3,4-dichlorophenyl)-5-(4-fluorophenyl)pyrazol-3-yl]-2-pyridinyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
PubChem CID71718912
Molecular FormulaC28H30Cl2FN5
Molecular Weight526.49 g/mol
Exact Mass525.19
IUPAC NameN-[5-[1-(3,4-dichlorophenyl)-5-(4-fluorophenyl)pyrazol-3-yl]-2-pyridinyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
SMILESCC(C)N(CCNc1ccc(-c2cc(-c3ccc(F)cc3)n(-c3ccc(Cl)c(Cl)c3)n2)cn1)C(C)C
InChIInChI=1S/C28H30Cl2FN5/c1-18(2)35(19(3)4)14-13-32-28-12-7-21(17-33-28)26-16-27(20-5-8-22(31)9-6-20)36(34-26)23-10-11-24(29)25(30)15-23/h5-12,15-19H,13-14H2,1-4H3,(H,32,33)
InChIKeyYTGGJNQGVUZUCW-UHFFFAOYSA-N
XLogP7.58
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.49
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Pyrazolo[1,5-b]pyridazine deriv. 30
CID 6539372
Arylpyrazole, 28
CID 44143428
Arylpyrazole, 31
CID 44143431
Pyrazine-Pyridine Biheteroaryl 57
CID 5330391
Arylpyrazole, 20
CID 44143420
4-(4-Fluorophenyl)-3-pyridin-4-yl-1-(2,4,6-trichlorophenyl)pyrazol-5-amine
CID 56924694
1-(3-chlorophenyl)-3-methyl-N-[(1S)-1-phenylethyl]-1H-pyrazolo[4,3-c]pyridin-6-amine
CID 24971415
1-(3,5-dichlorophenyl)-3-methyl-N-[(1S)-1-phenylethyl]-1H-pyrazolo[4,3-c]pyridin-6-amine
CID 25093258
1-[3-(3-aminopropyl)-5-chlorophenyl]-3-methyl-N-[(1S)-1-phenylethyl]-1H-pyrazolo[4,3-c]pyridin-6-amine
CID 25093263
ORL1 antagonist 1
CID 44143417
Arylpyrazole, 18
CID 44143418
Arylpyrazole, 19
CID 44143419

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(3,4-dichlorophenyl)-5-(4-fluorophenyl)pyrazol-3-yl]-2-pyridinyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?
The IUPAC name of N-[5-[1-(3,4-dichlorophenyl)-5-(4-fluorophenyl)pyrazol-3-yl]-2-pyridinyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine (CID 71718912) is N-[5-[1-(3,4-dichlorophenyl)-5-(4-fluorophenyl)pyrazol-3-yl]-2-pyridinyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine.
What is the SMILES notation for N-[5-[1-(3,4-dichlorophenyl)-5-(4-fluorophenyl)pyrazol-3-yl]-2-pyridinyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?
The canonical SMILES for N-[5-[1-(3,4-dichlorophenyl)-5-(4-fluorophenyl)pyrazol-3-yl]-2-pyridinyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine is CC(C)N(CCNc1ccc(-c2cc(-c3ccc(F)cc3)n(-c3ccc(Cl)c(Cl)c3)n2)cn1)C(C)C.
What is the InChIKey of N-[5-[1-(3,4-dichlorophenyl)-5-(4-fluorophenyl)pyrazol-3-yl]-2-pyridinyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?
The InChIKey is YTGGJNQGVUZUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2FN5/c1-18(2)35(19(3)4)14-13-32-28-12-7-21(17-33-28)26-16-27(20-5-8-22(31)9-6-20)36(34-26)23-10-11-24(29)25(30)15-23/h5-12,15-19H,13-14H2,1-4H3,(H,32,33).
What are the key properties of N-[5-[1-(3,4-dichlorophenyl)-5-(4-fluorophenyl)pyrazol-3-yl]-2-pyridinyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?
N-[5-[1-(3,4-dichlorophenyl)-5-(4-fluorophenyl)pyrazol-3-yl]-2-pyridinyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine has a molecular weight of 526.49 g/mol, XLogP of 7.58, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-(3,4-dichlorophenyl)-5-(4-fluorophenyl)pyrazol-3-yl]-2-pyridinyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 71718912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).