2-[4-[(E)-1-[5-ethyl-3-(1-methylpyrazol-4-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl]-3,5-difluorophenyl]-N-methylethanamine

C21H25F2N5 — CID 134341370

IUPAC2-[4-[(E)-1-[5-ethyl-3-(1-methylpyrazol-4-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl]-3,5-difluorophenyl]-N-methylethanamine
SMILESCCc1[nH]nc(-c2cnn(C)c2)c1/C=C(\C)c1c(F)cc(CCNC)cc1F
InChIInChI=1S/C21H25F2N5/c1-5-19-16(21(27-26-19)15-11-25-28(4)12-15)8-13(2)20-17(22)9-14(6-7-24-3)10-18(20)23/h8-12,24H,5-7H2,1-4H3,(H,26,27)/b13-8+
InChIKeyMDQKFGZARCBOAF-MDWZMJQESA-N
MW385.46 g/mol
LogP3.97
Rot. Bonds7

About 2-[4-[(E)-1-[5-ethyl-3-(1-methylpyrazol-4-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl]-3,5-difluorophenyl]-N-methylethanamine

2-[4-[(E)-1-[5-ethyl-3-(1-methylpyrazol-4-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl]-3,5-difluorophenyl]-N-methylethanamine (PubChem CID 134341370) has the molecular formula C21H25F2N5 and a molecular weight of 385.46 g/mol. Its IUPAC name is 2-[4-[(E)-1-[5-ethyl-3-(1-methylpyrazol-4-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl]-3,5-difluorophenyl]-N-methylethanamine.

Molecular Properties

Compound Name2-[4-[(E)-1-[5-ethyl-3-(1-methylpyrazol-4-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl]-3,5-difluorophenyl]-N-methylethanamine
PubChem CID134341370
Molecular FormulaC21H25F2N5
Molecular Weight385.46 g/mol
Exact Mass385.21
IUPAC Name2-[4-[(E)-1-[5-ethyl-3-(1-methylpyrazol-4-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl]-3,5-difluorophenyl]-N-methylethanamine
SMILESCCc1[nH]nc(-c2cnn(C)c2)c1/C=C(\C)c1c(F)cc(CCNC)cc1F
InChIInChI=1S/C21H25F2N5/c1-5-19-16(21(27-26-19)15-11-25-28(4)12-15)8-13(2)20-17(22)9-14(6-7-24-3)10-18(20)23/h8-12,24H,5-7H2,1-4H3,(H,26,27)/b13-8+
InChIKeyMDQKFGZARCBOAF-MDWZMJQESA-N
XLogP3.97
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-1-[5-ethyl-3-(1-methylpyrazol-4-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl]-3,5-difluorophenyl]-N-methylethanamine?
The IUPAC name of 2-[4-[(E)-1-[5-ethyl-3-(1-methylpyrazol-4-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl]-3,5-difluorophenyl]-N-methylethanamine (CID 134341370) is 2-[4-[(E)-1-[5-ethyl-3-(1-methylpyrazol-4-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl]-3,5-difluorophenyl]-N-methylethanamine.
What is the SMILES notation for 2-[4-[(E)-1-[5-ethyl-3-(1-methylpyrazol-4-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl]-3,5-difluorophenyl]-N-methylethanamine?
The canonical SMILES for 2-[4-[(E)-1-[5-ethyl-3-(1-methylpyrazol-4-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl]-3,5-difluorophenyl]-N-methylethanamine is CCc1[nH]nc(-c2cnn(C)c2)c1/C=C(\C)c1c(F)cc(CCNC)cc1F.
What is the InChIKey of 2-[4-[(E)-1-[5-ethyl-3-(1-methylpyrazol-4-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl]-3,5-difluorophenyl]-N-methylethanamine?
The InChIKey is MDQKFGZARCBOAF-MDWZMJQESA-N. The full InChI is InChI=1S/C21H25F2N5/c1-5-19-16(21(27-26-19)15-11-25-28(4)12-15)8-13(2)20-17(22)9-14(6-7-24-3)10-18(20)23/h8-12,24H,5-7H2,1-4H3,(H,26,27)/b13-8+.
What are the key properties of 2-[4-[(E)-1-[5-ethyl-3-(1-methylpyrazol-4-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl]-3,5-difluorophenyl]-N-methylethanamine?
2-[4-[(E)-1-[5-ethyl-3-(1-methylpyrazol-4-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl]-3,5-difluorophenyl]-N-methylethanamine has a molecular weight of 385.46 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-1-[5-ethyl-3-(1-methylpyrazol-4-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl]-3,5-difluorophenyl]-N-methylethanamine is sourced from PubChem (CID 134341370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).