1-[3-chloro-4-(1H-pyrazol-4-yl)phenyl]-N-(3-fluoro-4-methoxyphenyl)-2-methylidenepyrrolidin-3-amine

C21H20ClFN4O — CID 138567222

IUPAC1-[3-chloro-4-(1H-pyrazol-4-yl)phenyl]-N-(3-fluoro-4-methoxyphenyl)-2-methylidenepyrrolidin-3-amine
SMILESC=C1C(Nc2ccc(OC)c(F)c2)CCN1c1ccc(-c2cn[nH]c2)c(Cl)c1
InChIInChI=1S/C21H20ClFN4O/c1-13-20(26-15-3-6-21(28-2)19(23)9-15)7-8-27(13)16-4-5-17(18(22)10-16)14-11-24-25-12-14/h3-6,9-12,20,26H,1,7-8H2,2H3,(H,24,25)
InChIKeyJJQVLVVBTGMEOT-UHFFFAOYSA-N
MW398.87 g/mol
LogP5.08
Rot. Bonds5

About 1-[3-chloro-4-(1H-pyrazol-4-yl)phenyl]-N-(3-fluoro-4-methoxyphenyl)-2-methylidenepyrrolidin-3-amine

1-[3-chloro-4-(1H-pyrazol-4-yl)phenyl]-N-(3-fluoro-4-methoxyphenyl)-2-methylidenepyrrolidin-3-amine (PubChem CID 138567222) has the molecular formula C21H20ClFN4O and a molecular weight of 398.87 g/mol. Its IUPAC name is 1-[3-chloro-4-(1H-pyrazol-4-yl)phenyl]-N-(3-fluoro-4-methoxyphenyl)-2-methylidenepyrrolidin-3-amine.

Molecular Properties

Compound Name1-[3-chloro-4-(1H-pyrazol-4-yl)phenyl]-N-(3-fluoro-4-methoxyphenyl)-2-methylidenepyrrolidin-3-amine
PubChem CID138567222
Molecular FormulaC21H20ClFN4O
Molecular Weight398.87 g/mol
Exact Mass398.13
IUPAC Name1-[3-chloro-4-(1H-pyrazol-4-yl)phenyl]-N-(3-fluoro-4-methoxyphenyl)-2-methylidenepyrrolidin-3-amine
SMILESC=C1C(Nc2ccc(OC)c(F)c2)CCN1c1ccc(-c2cn[nH]c2)c(Cl)c1
InChIInChI=1S/C21H20ClFN4O/c1-13-20(26-15-3-6-21(28-2)19(23)9-15)7-8-27(13)16-4-5-17(18(22)10-16)14-11-24-25-12-14/h3-6,9-12,20,26H,1,7-8H2,2H3,(H,24,25)
InChIKeyJJQVLVVBTGMEOT-UHFFFAOYSA-N
XLogP5.08
TPSA53.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.87
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(1H-pyrazol-4-yl)phenyl]-N-(3-fluoro-4-methoxyphenyl)-2-methylidenepyrrolidin-3-amine?
The IUPAC name of 1-[3-chloro-4-(1H-pyrazol-4-yl)phenyl]-N-(3-fluoro-4-methoxyphenyl)-2-methylidenepyrrolidin-3-amine (CID 138567222) is 1-[3-chloro-4-(1H-pyrazol-4-yl)phenyl]-N-(3-fluoro-4-methoxyphenyl)-2-methylidenepyrrolidin-3-amine.
What is the SMILES notation for 1-[3-chloro-4-(1H-pyrazol-4-yl)phenyl]-N-(3-fluoro-4-methoxyphenyl)-2-methylidenepyrrolidin-3-amine?
The canonical SMILES for 1-[3-chloro-4-(1H-pyrazol-4-yl)phenyl]-N-(3-fluoro-4-methoxyphenyl)-2-methylidenepyrrolidin-3-amine is C=C1C(Nc2ccc(OC)c(F)c2)CCN1c1ccc(-c2cn[nH]c2)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-(1H-pyrazol-4-yl)phenyl]-N-(3-fluoro-4-methoxyphenyl)-2-methylidenepyrrolidin-3-amine?
The InChIKey is JJQVLVVBTGMEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O/c1-13-20(26-15-3-6-21(28-2)19(23)9-15)7-8-27(13)16-4-5-17(18(22)10-16)14-11-24-25-12-14/h3-6,9-12,20,26H,1,7-8H2,2H3,(H,24,25).
What are the key properties of 1-[3-chloro-4-(1H-pyrazol-4-yl)phenyl]-N-(3-fluoro-4-methoxyphenyl)-2-methylidenepyrrolidin-3-amine?
1-[3-chloro-4-(1H-pyrazol-4-yl)phenyl]-N-(3-fluoro-4-methoxyphenyl)-2-methylidenepyrrolidin-3-amine has a molecular weight of 398.87 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(1H-pyrazol-4-yl)phenyl]-N-(3-fluoro-4-methoxyphenyl)-2-methylidenepyrrolidin-3-amine is sourced from PubChem (CID 138567222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).