N-(4-butoxyphenyl)-4-(3-cyclopropyl-1-methylpyrazol-5-yl)piperazine-1-carboxamide

C22H31N5O2 — CID 91629055

IUPACN-(4-butoxyphenyl)-4-(3-cyclopropyl-1-methylpyrazol-5-yl)piperazine-1-carboxamide
SMILESCCCCOc1ccc(NC(=O)N2CCN(c3cc(C4CC4)nn3C)CC2)cc1
InChIInChI=1S/C22H31N5O2/c1-3-4-15-29-19-9-7-18(8-10-19)23-22(28)27-13-11-26(12-14-27)21-16-20(17-5-6-17)24-25(21)2/h7-10,16-17H,3-6,11-15H2,1-2H3,(H,23,28)
InChIKeyAZHOTJMOBACBLK-UHFFFAOYSA-N
MW397.52 g/mol
LogP3.83
Rot. Bonds7

About N-(4-butoxyphenyl)-4-(3-cyclopropyl-1-methylpyrazol-5-yl)piperazine-1-carboxamide

N-(4-butoxyphenyl)-4-(3-cyclopropyl-1-methylpyrazol-5-yl)piperazine-1-carboxamide (PubChem CID 91629055) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is N-(4-butoxyphenyl)-4-(3-cyclopropyl-1-methylpyrazol-5-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-butoxyphenyl)-4-(3-cyclopropyl-1-methylpyrazol-5-yl)piperazine-1-carboxamide
PubChem CID91629055
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC NameN-(4-butoxyphenyl)-4-(3-cyclopropyl-1-methylpyrazol-5-yl)piperazine-1-carboxamide
SMILESCCCCOc1ccc(NC(=O)N2CCN(c3cc(C4CC4)nn3C)CC2)cc1
InChIInChI=1S/C22H31N5O2/c1-3-4-15-29-19-9-7-18(8-10-19)23-22(28)27-13-11-26(12-14-27)21-16-20(17-5-6-17)24-25(21)2/h7-10,16-17H,3-6,11-15H2,1-2H3,(H,23,28)
InChIKeyAZHOTJMOBACBLK-UHFFFAOYSA-N
XLogP3.83
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.83
H-Bond Donors ≤ 51
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-(4-butoxyphenyl)-4-(3-cyclopropyl-1-methylpyrazol-5-yl)piperazine-1-carboxamide?
The IUPAC name of N-(4-butoxyphenyl)-4-(3-cyclopropyl-1-methylpyrazol-5-yl)piperazine-1-carboxamide (CID 91629055) is N-(4-butoxyphenyl)-4-(3-cyclopropyl-1-methylpyrazol-5-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-(4-butoxyphenyl)-4-(3-cyclopropyl-1-methylpyrazol-5-yl)piperazine-1-carboxamide?
The canonical SMILES for N-(4-butoxyphenyl)-4-(3-cyclopropyl-1-methylpyrazol-5-yl)piperazine-1-carboxamide is CCCCOc1ccc(NC(=O)N2CCN(c3cc(C4CC4)nn3C)CC2)cc1.
What is the InChIKey of N-(4-butoxyphenyl)-4-(3-cyclopropyl-1-methylpyrazol-5-yl)piperazine-1-carboxamide?
The InChIKey is AZHOTJMOBACBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-3-4-15-29-19-9-7-18(8-10-19)23-22(28)27-13-11-26(12-14-27)21-16-20(17-5-6-17)24-25(21)2/h7-10,16-17H,3-6,11-15H2,1-2H3,(H,23,28).
What are the key properties of N-(4-butoxyphenyl)-4-(3-cyclopropyl-1-methylpyrazol-5-yl)piperazine-1-carboxamide?
N-(4-butoxyphenyl)-4-(3-cyclopropyl-1-methylpyrazol-5-yl)piperazine-1-carboxamide has a molecular weight of 397.52 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butoxyphenyl)-4-(3-cyclopropyl-1-methylpyrazol-5-yl)piperazine-1-carboxamide is sourced from PubChem (CID 91629055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).