N-[3-[2-cyclopropyl-5-[(1-methylpyrazol-4-yl)amino]anilino]propyl]cyclobutanecarboxamide

C21H29N5O — CID 155563115

IUPACN-[3-[2-cyclopropyl-5-[(1-methylpyrazol-4-yl)amino]anilino]propyl]cyclobutanecarboxamide
SMILESCn1cc(Nc2ccc(C3CC3)c(NCCCNC(=O)C3CCC3)c2)cn1
InChIInChI=1S/C21H29N5O/c1-26-14-18(13-24-26)25-17-8-9-19(15-6-7-15)20(12-17)22-10-3-11-23-21(27)16-4-2-5-16/h8-9,12-16,22,25H,2-7,10-11H2,1H3,(H,23,27)
InChIKeyMEGXTIMYQWZJNA-UHFFFAOYSA-N
MW367.50 g/mol
LogP3.76
Rot. Bonds9

About N-[3-[2-cyclopropyl-5-[(1-methylpyrazol-4-yl)amino]anilino]propyl]cyclobutanecarboxamide

N-[3-[2-cyclopropyl-5-[(1-methylpyrazol-4-yl)amino]anilino]propyl]cyclobutanecarboxamide (PubChem CID 155563115) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is N-[3-[2-cyclopropyl-5-[(1-methylpyrazol-4-yl)amino]anilino]propyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[3-[2-cyclopropyl-5-[(1-methylpyrazol-4-yl)amino]anilino]propyl]cyclobutanecarboxamide
PubChem CID155563115
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC NameN-[3-[2-cyclopropyl-5-[(1-methylpyrazol-4-yl)amino]anilino]propyl]cyclobutanecarboxamide
SMILESCn1cc(Nc2ccc(C3CC3)c(NCCCNC(=O)C3CCC3)c2)cn1
InChIInChI=1S/C21H29N5O/c1-26-14-18(13-24-26)25-17-8-9-19(15-6-7-15)20(12-17)22-10-3-11-23-21(27)16-4-2-5-16/h8-9,12-16,22,25H,2-7,10-11H2,1H3,(H,23,27)
InChIKeyMEGXTIMYQWZJNA-UHFFFAOYSA-N
XLogP3.76
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-cyclopropyl-5-[(1-methylpyrazol-4-yl)amino]anilino]propyl]cyclobutanecarboxamide?
The IUPAC name of N-[3-[2-cyclopropyl-5-[(1-methylpyrazol-4-yl)amino]anilino]propyl]cyclobutanecarboxamide (CID 155563115) is N-[3-[2-cyclopropyl-5-[(1-methylpyrazol-4-yl)amino]anilino]propyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[3-[2-cyclopropyl-5-[(1-methylpyrazol-4-yl)amino]anilino]propyl]cyclobutanecarboxamide?
The canonical SMILES for N-[3-[2-cyclopropyl-5-[(1-methylpyrazol-4-yl)amino]anilino]propyl]cyclobutanecarboxamide is Cn1cc(Nc2ccc(C3CC3)c(NCCCNC(=O)C3CCC3)c2)cn1.
What is the InChIKey of N-[3-[2-cyclopropyl-5-[(1-methylpyrazol-4-yl)amino]anilino]propyl]cyclobutanecarboxamide?
The InChIKey is MEGXTIMYQWZJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O/c1-26-14-18(13-24-26)25-17-8-9-19(15-6-7-15)20(12-17)22-10-3-11-23-21(27)16-4-2-5-16/h8-9,12-16,22,25H,2-7,10-11H2,1H3,(H,23,27).
What are the key properties of N-[3-[2-cyclopropyl-5-[(1-methylpyrazol-4-yl)amino]anilino]propyl]cyclobutanecarboxamide?
N-[3-[2-cyclopropyl-5-[(1-methylpyrazol-4-yl)amino]anilino]propyl]cyclobutanecarboxamide has a molecular weight of 367.50 g/mol, XLogP of 3.76, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-cyclopropyl-5-[(1-methylpyrazol-4-yl)amino]anilino]propyl]cyclobutanecarboxamide is sourced from PubChem (CID 155563115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).