N-[1-(3,5-difluorophenyl)ethyl]-3-[(E)-2-(1-ethylpyrazol-4-yl)ethenyl]-1H-indazol-5-amine

C22H21F2N5 — CID 175198327

IUPACN-[1-(3,5-difluorophenyl)ethyl]-3-[(E)-2-(1-ethylpyrazol-4-yl)ethenyl]-1H-indazol-5-amine
SMILESCCn1cc(/C=C/c2n[nH]c3ccc(NC(C)c4cc(F)cc(F)c4)cc23)cn1
InChIInChI=1S/C22H21F2N5/c1-3-29-13-15(12-25-29)4-6-21-20-11-19(5-7-22(20)28-27-21)26-14(2)16-8-17(23)10-18(24)9-16/h4-14,26H,3H2,1-2H3,(H,27,28)/b6-4+
InChIKeyCQSCKLYHFADLAX-GQCTYLIASA-N
MW393.44 g/mol
LogP5.40
Rot. Bonds6

About N-[1-(3,5-difluorophenyl)ethyl]-3-[(E)-2-(1-ethylpyrazol-4-yl)ethenyl]-1H-indazol-5-amine

N-[1-(3,5-difluorophenyl)ethyl]-3-[(E)-2-(1-ethylpyrazol-4-yl)ethenyl]-1H-indazol-5-amine (PubChem CID 175198327) has the molecular formula C22H21F2N5 and a molecular weight of 393.44 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)ethyl]-3-[(E)-2-(1-ethylpyrazol-4-yl)ethenyl]-1H-indazol-5-amine.

Molecular Properties

Compound NameN-[1-(3,5-difluorophenyl)ethyl]-3-[(E)-2-(1-ethylpyrazol-4-yl)ethenyl]-1H-indazol-5-amine
PubChem CID175198327
Molecular FormulaC22H21F2N5
Molecular Weight393.44 g/mol
Exact Mass393.18
IUPAC NameN-[1-(3,5-difluorophenyl)ethyl]-3-[(E)-2-(1-ethylpyrazol-4-yl)ethenyl]-1H-indazol-5-amine
SMILESCCn1cc(/C=C/c2n[nH]c3ccc(NC(C)c4cc(F)cc(F)c4)cc23)cn1
InChIInChI=1S/C22H21F2N5/c1-3-29-13-15(12-25-29)4-6-21-20-11-19(5-7-22(20)28-27-21)26-14(2)16-8-17(23)10-18(24)9-16/h4-14,26H,3H2,1-2H3,(H,27,28)/b6-4+
InChIKeyCQSCKLYHFADLAX-GQCTYLIASA-N
XLogP5.40
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.44
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)ethyl]-3-[(E)-2-(1-ethylpyrazol-4-yl)ethenyl]-1H-indazol-5-amine?
The IUPAC name of N-[1-(3,5-difluorophenyl)ethyl]-3-[(E)-2-(1-ethylpyrazol-4-yl)ethenyl]-1H-indazol-5-amine (CID 175198327) is N-[1-(3,5-difluorophenyl)ethyl]-3-[(E)-2-(1-ethylpyrazol-4-yl)ethenyl]-1H-indazol-5-amine.
What is the SMILES notation for N-[1-(3,5-difluorophenyl)ethyl]-3-[(E)-2-(1-ethylpyrazol-4-yl)ethenyl]-1H-indazol-5-amine?
The canonical SMILES for N-[1-(3,5-difluorophenyl)ethyl]-3-[(E)-2-(1-ethylpyrazol-4-yl)ethenyl]-1H-indazol-5-amine is CCn1cc(/C=C/c2n[nH]c3ccc(NC(C)c4cc(F)cc(F)c4)cc23)cn1.
What is the InChIKey of N-[1-(3,5-difluorophenyl)ethyl]-3-[(E)-2-(1-ethylpyrazol-4-yl)ethenyl]-1H-indazol-5-amine?
The InChIKey is CQSCKLYHFADLAX-GQCTYLIASA-N. The full InChI is InChI=1S/C22H21F2N5/c1-3-29-13-15(12-25-29)4-6-21-20-11-19(5-7-22(20)28-27-21)26-14(2)16-8-17(23)10-18(24)9-16/h4-14,26H,3H2,1-2H3,(H,27,28)/b6-4+.
What are the key properties of N-[1-(3,5-difluorophenyl)ethyl]-3-[(E)-2-(1-ethylpyrazol-4-yl)ethenyl]-1H-indazol-5-amine?
N-[1-(3,5-difluorophenyl)ethyl]-3-[(E)-2-(1-ethylpyrazol-4-yl)ethenyl]-1H-indazol-5-amine has a molecular weight of 393.44 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-difluorophenyl)ethyl]-3-[(E)-2-(1-ethylpyrazol-4-yl)ethenyl]-1H-indazol-5-amine is sourced from PubChem (CID 175198327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).