N-[3-[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]phenyl]buta-1,3-dien-2-yl]-1-methylpyrazol-4-amine

C23H29N7 — CID 153337112

IUPACN-[3-[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]phenyl]buta-1,3-dien-2-yl]-1-methylpyrazol-4-amine
SMILESC=C(Nc1cnn(C)c1)C(=C)c1cc(-c2cnn(C3CCN(C)CC3)c2)ccc1N
InChIInChI=1S/C23H29N7/c1-16(17(2)27-20-13-25-29(4)15-20)22-11-18(5-6-23(22)24)19-12-26-30(14-19)21-7-9-28(3)10-8-21/h5-6,11-15,21,27H,1-2,7-10,24H2,3-4H3
InChIKeyHUPCXGLBJXPGKM-UHFFFAOYSA-N
MW403.53 g/mol
LogP3.77
Rot. Bonds6

About N-[3-[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]phenyl]buta-1,3-dien-2-yl]-1-methylpyrazol-4-amine

N-[3-[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]phenyl]buta-1,3-dien-2-yl]-1-methylpyrazol-4-amine (PubChem CID 153337112) has the molecular formula C23H29N7 and a molecular weight of 403.53 g/mol. Its IUPAC name is N-[3-[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]phenyl]buta-1,3-dien-2-yl]-1-methylpyrazol-4-amine.

Molecular Properties

Compound NameN-[3-[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]phenyl]buta-1,3-dien-2-yl]-1-methylpyrazol-4-amine
PubChem CID153337112
Molecular FormulaC23H29N7
Molecular Weight403.53 g/mol
Exact Mass403.25
IUPAC NameN-[3-[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]phenyl]buta-1,3-dien-2-yl]-1-methylpyrazol-4-amine
SMILESC=C(Nc1cnn(C)c1)C(=C)c1cc(-c2cnn(C3CCN(C)CC3)c2)ccc1N
InChIInChI=1S/C23H29N7/c1-16(17(2)27-20-13-25-29(4)15-20)22-11-18(5-6-23(22)24)19-12-26-30(14-19)21-7-9-28(3)10-8-21/h5-6,11-15,21,27H,1-2,7-10,24H2,3-4H3
InChIKeyHUPCXGLBJXPGKM-UHFFFAOYSA-N
XLogP3.77
TPSA76.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]phenyl]buta-1,3-dien-2-yl]-1-methylpyrazol-4-amine?
The IUPAC name of N-[3-[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]phenyl]buta-1,3-dien-2-yl]-1-methylpyrazol-4-amine (CID 153337112) is N-[3-[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]phenyl]buta-1,3-dien-2-yl]-1-methylpyrazol-4-amine.
What is the SMILES notation for N-[3-[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]phenyl]buta-1,3-dien-2-yl]-1-methylpyrazol-4-amine?
The canonical SMILES for N-[3-[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]phenyl]buta-1,3-dien-2-yl]-1-methylpyrazol-4-amine is C=C(Nc1cnn(C)c1)C(=C)c1cc(-c2cnn(C3CCN(C)CC3)c2)ccc1N.
What is the InChIKey of N-[3-[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]phenyl]buta-1,3-dien-2-yl]-1-methylpyrazol-4-amine?
The InChIKey is HUPCXGLBJXPGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7/c1-16(17(2)27-20-13-25-29(4)15-20)22-11-18(5-6-23(22)24)19-12-26-30(14-19)21-7-9-28(3)10-8-21/h5-6,11-15,21,27H,1-2,7-10,24H2,3-4H3.
What are the key properties of N-[3-[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]phenyl]buta-1,3-dien-2-yl]-1-methylpyrazol-4-amine?
N-[3-[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]phenyl]buta-1,3-dien-2-yl]-1-methylpyrazol-4-amine has a molecular weight of 403.53 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]phenyl]buta-1,3-dien-2-yl]-1-methylpyrazol-4-amine is sourced from PubChem (CID 153337112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).